[CP2K:3258] Re: QM/MM topology error

Teodoro Laino teodor... at gmail.com
Thu May 19 14:40:20 UTC 2011
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Michael,

the message you attached means nothing.. it could only be a warning..
Are you able to run only a FIST job with your input (no QM/MM)?

please check and let us know..

Teo

On May 19, 2011, at 4:00 PM, Michal Kochman wrote:

> Dear Dr Laino, Dear CP2K Users,
> 
> I have run my simulation of N2 in C60 (the input file for which is
> provided in my first post) in CP2K 2.2.225 and it completed
> successfully. However, when I subsequently tried to expand my MM force
> field by adding all the C-C-C-C torsions, CP2K again started to
> complain about the topology :(  As before, the pure MM simulation
> using the same topology with the torsions finishes successfully in
> CP2K 2.2.225.
> 
> I am posting my input file and the relevant error messages below.
> Could you please advise me what could be causing this error? Is this
> related to the old bug at all? (The reason I would like to use
> GENERATE is that it is very convenient... much easier for me than
> using external/3rd party code)
> 
> 
> Best regards,
> 
> Michal Kochman
> 
> 
> 
> 
> 
> ##############################################
> N2 in C60 including torsions error messages:
> ##############################################
> 
> *** Local logger file of MPI task 1 in communicator 0 ***
> *** PID      = 6265
> *** Hostname =
> eddie287
> 
> ===== Routine Calling Stack =====
> 
>            6 distribute_molecules_1d
>            5 fist_init_subsys
>            4 fist_init
>            3 fist_create_force_env
>            2 qmmm_create_force_env
>            1 CP2K
> 
> (likewise for 7 other processes)
> 
> 
> ######################################
> N2 in C60 input - including torsions
> ######################################
> 
> &GLOBAL
>        PRINT_LEVEL HIGH
>        PROJECT qmmm
>        RUN_TYPE ENERGY_FORCE
>        WALLTIME 28000
> &END GLOBAL
> 
> &FORCE_EVAL
>        METHOD QMMM
> 
>        #The QM(DFT) part
>        &DFT
>                UKS
>                #UNRESTRICTED KOHN SHAM
>                CHARGE 0
>                #default
>                MULTIPLICITY 1
>                WFN_RESTART_FILE_NAME n2inc60-restart.wfn
>                BASIS_SET_FILE_NAME ./BASIS_MOLOPT
>                POTENTIAL_FILE_NAME ./GTH_POTENTIALS
> 
>                &MGRID
>                        CUTOFF [Ry] 280.0
>                        #COMMENSURATE is mandatory for QM/MM
>                        COMMENSURATE
>                &END MGRID
> 
>                &QS
>                        EPS_DEFAULT 1.0E-12
>                        EXTRAPOLATION ASPC
>                        EXTRAPOLATION_ORDER 3
>                        MAP_CONSISTENT
>                        METHOD GPW
>                &END QS
> 
>                #SCF related keywords
>                &SCF
>                        EPS_SCF 1.0E-05
>                        MAX_SCF 100
>                        SCF_GUESS ATOMIC
>                        &OUTER_SCF
>                                EPS_SCF 1.0E-05
>                                MAX_SCF 10
>                        &END OUTER_SCF
>                        &OT
>                                MINIMIZER CG
>                                PRECONDITIONER FULL_KINETIC
>                        &END OT
>                &END SCF
> 
>                #Setup xc functional
>                &XC
>                        &XC_FUNCTIONAL PBE
>                        #Note that's only one line.
>                        &END XC_FUNCTIONAL
>                &END XC
> 
>                #Decoupling of periodic images is done at the same
> time as the recoupling
>                #Therefore the POISSON section is to be left out
>                #&POISSON
>                #&END POISSON
>        &END DFT
> 
>        #The MM part
>        #Homebrew force field for N2 at C60
>        &MM
>                &FORCEFIELD
>                        IGNORE_MISSING_CRITICAL_PARAMS
> 
>                        &BOND
>                                KIND HARMONIC
>                                ATOMS N N
>                                K [bohr^-2hartree] 0.4
>                                R0 [bohr] 2.5
>                        &END BOND
> 
>                        &BOND
>                                KIND HARMONIC
>                                ATOMS C N
>                                K [bohr^2hartree] 0.0
>                                R0 [bohr] 2.0
>                        &END BOND
> 
>                        &BOND
>                                KIND HARMONIC
>                                ATOMS C C
>                                K [bohr^-2hartree] 0.232052
>                                R0 [bohr] 2.8837
>                        &END BOND
> 
>                        &BEND
>                                KIND HARMONIC
>                                ATOMS C C C
>                                K [rad^-2hartree] 0.2007922
>                                THETA0 [rad] 1.902408882
>                        &END BEND
> 
>                        &TORSION
>                                KIND CHARMM
>                                # V(phi) = K*[1 + cos(m*phi-phi0)]
>                                ATOMS C C C C
>                                K [hartree] 0.00319
>                                M 3
>                                PHI0 [rad] 3.14159
>                                #NOT 1.047
>                        &END TORSION
> 
>                        &CHARGE
>                                ATOM C
>                                CHARGE 0.0
>                        &END CHARGE
> 
>                        &CHARGE
>                                ATOM N
>                                CHARGE 0.0
>                        &END CHARGE
> 
>                        &NONBONDED
>                                &LENNARD-JONES
>                                ATOMS C C
>                                EPSILON [hartree] 0.00018804
>                                SIGMA [bohr] 4.0
>                                RCUT [bohr] 20.0
>                                &END LENNARD-JONES
>                                &LENNARD-JONES
>                                ATOMS C N
>                                EPSILON [hartree] 0.00015
>                                SIGMA [bohr] 5.5
>                                RCUT [bohr] 20.0
>                                &END LENNARD-JONES
>                                &LENNARD-JONES
>                                ATOMS N N
>                                EPSILON [hartree] 0.0
>                                SIGMA [bohr] 10.0
>                                RCUT [bohr] 10.0
>                                &END LENNARD-JONES
>                        &END NONBONDED
>                &END FORCEFIELD
>                #Sets up the Poisson solution
>                &POISSON
>                        #fully periodic system
>                        PERIODIC XYZ
>                        &EWALD
>                                EWALD_TYPE EWALD
>                                GMAX 101 101 101
>                                ALPHA 0.50
>                        &END EWALD
>                        POISSON_SOLVER PERIODIC
>                &END POISSON
>        &END MM
> 
>        &QMMM
>                #Using fast gaussian expansion of the electrostatic
> potential (Erf(r/rc)/r)
>                ECOUPL GAUSS
>                #details on electrostatic coupling go here
>                #This keyword specify the initial translation vector
> to be applied to the system.
>                INITIAL_TRANSLATION_VECTOR 0.0 0.0 0.0
>                USE_GEEP_LIB 10
>                #This refers to the QM cell, which must not be larger
> than the MM cell
>                &CELL
>                        ABC 8.0 8.0 8.0
>                        #Do not specify periodicity just yet
>                &END CELL
>                &PERIODIC
>                        GMAX 0.5
>                        &MULTIPOLE
>                                #Precision achieved in the Ewald sum.
> Default value: 1.00000000E-06
>                                EWALD_PRECISION 5.0E-07
>                                #Real space cutoff for the Ewald sum.
>                                #CELL/2 is good enough
>                                RCUT 50.0
>                        &END MULTIPOLE
>                &END PERIODIC
>                #Identify MM atoms
>                &QM_KIND N
>                        MM_INDEX 61 62
>                &END QM_KIND
>        &END QMMM
> 
>        &SUBSYS
>                &CELL
>                        ABC 20.0 20.0 20.0
>                        ALPHA_BETA_GAMMA 90.0 90.0 90.0
>                        PERIODIC XYZ
>                &END CELL
> 
>                &COORD
> C 13.451 10.685 10.000
> C 13.451 9.315 10.000
> C 6.549 10.685 10.000
> C 6.549 9.315 10.000
> C 10.685 10.000 13.451
> C 9.315 10.000 13.451
> C 10.685 10.000 6.549
> C 9.315 10.000 6.549
> C 10.000 13.451 10.685
> C 10.000 13.451 9.315
> C 10.000 6.549 10.685
> C 10.000 6.549 9.315
> C 13.004 11.409 11.172
> C 13.004 11.409 8.828
> C 13.004 8.591 11.172
> C 13.004 8.591 8.828
> C 6.996 11.409 11.172
> C 6.996 11.409 8.828
> C 6.996 8.591 11.172
> C 6.996 8.591 8.828
> C 11.409 11.172 13.004
> C 11.409 8.828 13.004
> C 8.591 11.172 13.004
> C 8.591 8.828 13.004
> C 11.409 11.172 6.996
> C 11.409 8.828 6.996
> C 8.591 11.172 6.996
> C 8.591 8.828 6.996
> C 11.172 13.004 11.409
> C 8.828 13.004 11.409
> C 11.172 13.004 8.591
> C 8.828 13.004 8.591
> C 11.172 6.996 11.409
> C 8.828 6.996 11.409
> C 11.172 6.996 8.591
> C 8.828 6.996 8.591
> C 12.581 10.724 12.280
> C 12.581 10.724 7.720
> C 12.581 9.276 12.280
> C 12.581 9.276 7.720
> C 7.419 10.724 12.280
> C 7.419 10.724 7.720
> C 7.419 9.276 12.280
> C 7.419 9.276 7.720
> C 10.724 12.280 12.581
> C 10.724 7.720 12.581
> C 9.276 12.280 12.581
> C 9.276 7.720 12.581
> C 10.724 12.280 7.419
> C 10.724 7.720 7.419
> C 9.276 12.280 7.419
> C 9.276 7.720 7.419
> C 12.280 12.581 10.724
> C 7.720 12.581 10.724
> C 12.280 12.581 9.276
> C 7.720 12.581 9.276
> C 12.280 7.419 10.724
> C 7.720 7.419 10.724
> C 12.280 7.419 9.276
> C 7.720 7.419 9.276
> N 8.500 10.000 10.500
> N 8.500 10.000 9.500
>                &END COORD
> 
>                &KIND C
>                        BASIS_SET SZV-MOLOPT-GTH
>                        POTENTIAL GTH-PBE-q4
>                        #Gaussian charge distribution with the given
> radius
>                        MM_RADIUS 0.1
> 
>                &END KIND
> 
>                &KIND N
>                        BASIS_SET SZV-MOLOPT-GTH
>                        POTENTIAL GTH-PBE-q5
>                        MM_RADIUS 0.1
>                &END KIND
> 
>                &TOPOLOGY
>                        &GENERATE
>                        #N2 bond, it can be left out, as the N2
> molecule is treated with QM
> #&BOND ADD
> #ATOMS 61 62
> #&END BOND
> 
> #bonds
> 
> &BOND ADD
> ATOMS 1 2
> &END BOND
> &BOND ADD
> ATOMS 1 13
> &END BOND
> &BOND ADD
> ATOMS 1 14
> &END BOND
> &BOND ADD
> ATOMS 2 15
> &END BOND
> &BOND ADD
> ATOMS 2 16
> &END BOND
> &BOND ADD
> ATOMS 3 4
> &END BOND
> &BOND ADD
> ATOMS 3 17
> &END BOND
> &BOND ADD
> ATOMS 3 18
> &END BOND
> &BOND ADD
> ATOMS 4 19
> &END BOND
> &BOND ADD
> ATOMS 4 20
> &END BOND
> &BOND ADD
> ATOMS 5 6
> &END BOND
> &BOND ADD
> ATOMS 5 21
> &END BOND
> &BOND ADD
> ATOMS 5 22
> &END BOND
> &BOND ADD
> ATOMS 6 23
> &END BOND
> &BOND ADD
> ATOMS 6 24
> &END BOND
> &BOND ADD
> ATOMS 7 8
> &END BOND
> &BOND ADD
> ATOMS 7 25
> &END BOND
> &BOND ADD
> ATOMS 7 26
> &END BOND
> &BOND ADD
> ATOMS 8 27
> &END BOND
> &BOND ADD
> ATOMS 8 28
> &END BOND
> &BOND ADD
> ATOMS 9 10
> &END BOND
> &BOND ADD
> ATOMS 9 29
> &END BOND
> &BOND ADD
> ATOMS 9 30
> &END BOND
> &BOND ADD
> ATOMS 10 31
> &END BOND
> &BOND ADD
> ATOMS 10 32
> &END BOND
> &BOND ADD
> ATOMS 11 12
> &END BOND
> &BOND ADD
> ATOMS 11 33
> &END BOND
> &BOND ADD
> ATOMS 11 34
> &END BOND
> &BOND ADD
> ATOMS 12 35
> &END BOND
> &BOND ADD
> ATOMS 12 36
> &END BOND
> &BOND ADD
> ATOMS 13 37
> &END BOND
> &BOND ADD
> ATOMS 13 53
> &END BOND
> &BOND ADD
> ATOMS 14 38
> &END BOND
> &BOND ADD
> ATOMS 14 55
> &END BOND
> &BOND ADD
> ATOMS 15 39
> &END BOND
> &BOND ADD
> ATOMS 15 57
> &END BOND
> &BOND ADD
> ATOMS 16 40
> &END BOND
> &BOND ADD
> ATOMS 16 59
> &END BOND
> &BOND ADD
> ATOMS 17 41
> &END BOND
> &BOND ADD
> ATOMS 17 54
> &END BOND
> &BOND ADD
> ATOMS 18 42
> &END BOND
> &BOND ADD
> ATOMS 18 56
> &END BOND
> &BOND ADD
> ATOMS 19 43
> &END BOND
> &BOND ADD
> ATOMS 19 58
> &END BOND
> &BOND ADD
> ATOMS 20 44
> &END BOND
> &BOND ADD
> ATOMS 20 60
> &END BOND
> &BOND ADD
> ATOMS 21 37
> &END BOND
> &BOND ADD
> ATOMS 21 45
> &END BOND
> &BOND ADD
> ATOMS 22 39
> &END BOND
> &BOND ADD
> ATOMS 22 46
> &END BOND
> &BOND ADD
> ATOMS 23 41
> &END BOND
> &BOND ADD
> ATOMS 23 47
> &END BOND
> &BOND ADD
> ATOMS 24 43
> &END BOND
> &BOND ADD
> ATOMS 24 48
> &END BOND
> &BOND ADD
> ATOMS 25 38
> &END BOND
> &BOND ADD
> ATOMS 25 49
> &END BOND
> &BOND ADD
> ATOMS 26 40
> &END BOND
> &BOND ADD
> ATOMS 26 50
> &END BOND
> &BOND ADD
> ATOMS 27 42
> &END BOND
> &BOND ADD
> ATOMS 27 51
> &END BOND
> &BOND ADD
> ATOMS 28 44
> &END BOND
> &BOND ADD
> ATOMS 28 52
> &END BOND
> &BOND ADD
> ATOMS 29 45
> &END BOND
> &BOND ADD
> ATOMS 29 53
> &END BOND
> &BOND ADD
> ATOMS 30 47
> &END BOND
> &BOND ADD
> ATOMS 30 54
> &END BOND
> &BOND ADD
> ATOMS 31 49
> &END BOND
> &BOND ADD
> ATOMS 31 55
> &END BOND
> &BOND ADD
> ATOMS 32 51
> &END BOND
> &BOND ADD
> ATOMS 32 56
> &END BOND
> &BOND ADD
> ATOMS 33 46
> &END BOND
> &BOND ADD
> ATOMS 33 57
> &END BOND
> &BOND ADD
> ATOMS 34 48
> &END BOND
> &BOND ADD
> ATOMS 34 58
> &END BOND
> &BOND ADD
> ATOMS 35 50
> &END BOND
> &BOND ADD
> ATOMS 35 59
> &END BOND
> &BOND ADD
> ATOMS 36 52
> &END BOND
> &BOND ADD
> ATOMS 36 60
> &END BOND
> &BOND ADD
> ATOMS 37 39
> &END BOND
> &BOND ADD
> ATOMS 38 40
> &END BOND
> &BOND ADD
> ATOMS 41 43
> &END BOND
> &BOND ADD
> ATOMS 42 44
> &END BOND
> &BOND ADD
> ATOMS 45 47
> &END BOND
> &BOND ADD
> ATOMS 46 48
> &END BOND
> &BOND ADD
> ATOMS 49 51
> &END BOND
> &BOND ADD
> ATOMS 50 52
> &END BOND
> &BOND ADD
> ATOMS 53 55
> &END BOND
> &BOND ADD
> ATOMS 54 56
> &END BOND
> &BOND ADD
> ATOMS 57 59
> &END BOND
> &BOND ADD
> ATOMS 58 60
> &END BOND
> 
> #angles
> 
> &ANGLE ADD
> ATOMS 1 2 15
> &END ANGLE
> &ANGLE ADD
> ATOMS 1 2 16
> &END ANGLE
> &ANGLE ADD
> ATOMS 1 13 37
> &END ANGLE
> &ANGLE ADD
> ATOMS 1 13 53
> &END ANGLE
> &ANGLE ADD
> ATOMS 1 14 38
> &END ANGLE
> &ANGLE ADD
> ATOMS 1 14 55
> &END ANGLE
> &ANGLE ADD
> ATOMS 2 1 13
> &END ANGLE
> &ANGLE ADD
> ATOMS 2 1 14
> &END ANGLE
> &ANGLE ADD
> ATOMS 2 15 39
> &END ANGLE
> &ANGLE ADD
> ATOMS 2 15 57
> &END ANGLE
> &ANGLE ADD
> ATOMS 2 16 40
> &END ANGLE
> &ANGLE ADD
> ATOMS 2 16 59
> &END ANGLE
> &ANGLE ADD
> ATOMS 3 4 19
> &END ANGLE
> &ANGLE ADD
> ATOMS 3 4 20
> &END ANGLE
> &ANGLE ADD
> ATOMS 3 17 41
> &END ANGLE
> &ANGLE ADD
> ATOMS 3 17 54
> &END ANGLE
> &ANGLE ADD
> ATOMS 3 18 42
> &END ANGLE
> &ANGLE ADD
> ATOMS 3 18 56
> &END ANGLE
> &ANGLE ADD
> ATOMS 4 3 17
> &END ANGLE
> &ANGLE ADD
> ATOMS 4 3 18
> &END ANGLE
> &ANGLE ADD
> ATOMS 4 19 43
> &END ANGLE
> &ANGLE ADD
> ATOMS 4 19 58
> &END ANGLE
> &ANGLE ADD
> ATOMS 4 20 44
> &END ANGLE
> &ANGLE ADD
> ATOMS 4 20 60
> &END ANGLE
> &ANGLE ADD
> ATOMS 5 6 23
> &END ANGLE
> &ANGLE ADD
> ATOMS 5 6 24
> &END ANGLE
> &ANGLE ADD
> ATOMS 5 21 37
> &END ANGLE
> &ANGLE ADD
> ATOMS 5 21 45
> &END ANGLE
> &ANGLE ADD
> ATOMS 5 22 39
> &END ANGLE
> &ANGLE ADD
> ATOMS 5 22 46
> &END ANGLE
> &ANGLE ADD
> ATOMS 6 5 21
> &END ANGLE
> &ANGLE ADD
> ATOMS 6 5 22
> &END ANGLE
> &ANGLE ADD
> ATOMS 6 23 41
> &END ANGLE
> &ANGLE ADD
> ATOMS 6 23 47
> &END ANGLE
> &ANGLE ADD
> ATOMS 6 24 43
> &END ANGLE
> &ANGLE ADD
> ATOMS 6 24 48
> &END ANGLE
> &ANGLE ADD
> ATOMS 7 8 27
> &END ANGLE
> &ANGLE ADD
> ATOMS 7 8 28
> &END ANGLE
> &ANGLE ADD
> ATOMS 7 25 38
> &END ANGLE
> &ANGLE ADD
> ATOMS 7 25 49
> &END ANGLE
> &ANGLE ADD
> ATOMS 7 26 40
> &END ANGLE
> &ANGLE ADD
> ATOMS 7 26 50
> &END ANGLE
> &ANGLE ADD
> ATOMS 8 7 25
> &END ANGLE
> &ANGLE ADD
> ATOMS 8 7 26
> &END ANGLE
> &ANGLE ADD
> ATOMS 8 27 42
> &END ANGLE
> &ANGLE ADD
> ATOMS 8 27 51
> &END ANGLE
> &ANGLE ADD
> ATOMS 8 28 44
> &END ANGLE
> &ANGLE ADD
> ATOMS 8 28 52
> &END ANGLE
> &ANGLE ADD
> ATOMS 9 10 31
> &END ANGLE
> &ANGLE ADD
> ATOMS 9 10 32
> &END ANGLE
> &ANGLE ADD
> ATOMS 9 29 45
> &END ANGLE
> &ANGLE ADD
> ATOMS 9 29 53
> &END ANGLE
> &ANGLE ADD
> ATOMS 9 30 47
> &END ANGLE
> &ANGLE ADD
> ATOMS 9 30 54
> &END ANGLE
> &ANGLE ADD
> ATOMS 10 9 29
> &END ANGLE
> &ANGLE ADD
> ATOMS 10 9 30
> &END ANGLE
> &ANGLE ADD
> ATOMS 10 31 49
> &END ANGLE
> &ANGLE ADD
> ATOMS 10 31 55
> &END ANGLE
> &ANGLE ADD
> ATOMS 10 32 51
> &END ANGLE
> &ANGLE ADD
> ATOMS 10 32 56
> &END ANGLE
> &ANGLE ADD
> ATOMS 11 12 35
> &END ANGLE
> &ANGLE ADD
> ATOMS 11 12 36
> &END ANGLE
> &ANGLE ADD
> ATOMS 11 33 46
> &END ANGLE
> &ANGLE ADD
> ATOMS 11 33 57
> &END ANGLE
> &ANGLE ADD
> ATOMS 11 34 48
> &END ANGLE
> &ANGLE ADD
> ATOMS 11 34 58
> &END ANGLE
> &ANGLE ADD
> ATOMS 12 11 33
> &END ANGLE
> &ANGLE ADD
> ATOMS 12 11 34
> &END ANGLE
> &ANGLE ADD
> ATOMS 12 35 50
> &END ANGLE
> &ANGLE ADD
> ATOMS 12 35 59
> &END ANGLE
> &ANGLE ADD
> ATOMS 12 36 52
> &END ANGLE
> &ANGLE ADD
> ATOMS 12 36 60
> &END ANGLE
> &ANGLE ADD
> ATOMS 13 1 14
> &END ANGLE
> &ANGLE ADD
> ATOMS 13 37 21
> &END ANGLE
> &ANGLE ADD
> ATOMS 13 37 39
> &END ANGLE
> &ANGLE ADD
> ATOMS 13 53 29
> &END ANGLE
> &ANGLE ADD
> ATOMS 13 53 55
> &END ANGLE
> &ANGLE ADD
> ATOMS 14 38 25
> &END ANGLE
> &ANGLE ADD
> ATOMS 14 38 40
> &END ANGLE
> &ANGLE ADD
> ATOMS 14 55 31
> &END ANGLE
> &ANGLE ADD
> ATOMS 14 55 53
> &END ANGLE
> &ANGLE ADD
> ATOMS 15 2 16
> &END ANGLE
> &ANGLE ADD
> ATOMS 15 39 22
> &END ANGLE
> &ANGLE ADD
> ATOMS 15 39 37
> &END ANGLE
> &ANGLE ADD
> ATOMS 15 57 33
> &END ANGLE
> &ANGLE ADD
> ATOMS 15 57 59
> &END ANGLE
> &ANGLE ADD
> ATOMS 16 40 26
> &END ANGLE
> &ANGLE ADD
> ATOMS 16 40 38
> &END ANGLE
> &ANGLE ADD
> ATOMS 16 59 35
> &END ANGLE
> &ANGLE ADD
> ATOMS 16 59 57
> &END ANGLE
> &ANGLE ADD
> ATOMS 17 3 18
> &END ANGLE
> &ANGLE ADD
> ATOMS 17 41 23
> &END ANGLE
> &ANGLE ADD
> ATOMS 17 41 43
> &END ANGLE
> &ANGLE ADD
> ATOMS 17 54 30
> &END ANGLE
> &ANGLE ADD
> ATOMS 17 54 56
> &END ANGLE
> &ANGLE ADD
> ATOMS 18 42 27
> &END ANGLE
> &ANGLE ADD
> ATOMS 18 42 44
> &END ANGLE
> &ANGLE ADD
> ATOMS 18 56 32
> &END ANGLE
> &ANGLE ADD
> ATOMS 18 56 54
> &END ANGLE
> &ANGLE ADD
> ATOMS 19 4 20
> &END ANGLE
> &ANGLE ADD
> ATOMS 19 43 24
> &END ANGLE
> &ANGLE ADD
> ATOMS 19 43 41
> &END ANGLE
> &ANGLE ADD
> ATOMS 19 58 34
> &END ANGLE
> &ANGLE ADD
> ATOMS 19 58 60
> &END ANGLE
> &ANGLE ADD
> ATOMS 20 44 28
> &END ANGLE
> &ANGLE ADD
> ATOMS 20 44 42
> &END ANGLE
> &ANGLE ADD
> ATOMS 20 60 36
> &END ANGLE
> &ANGLE ADD
> ATOMS 20 60 58
> &END ANGLE
> &ANGLE ADD
> ATOMS 21 5 22
> &END ANGLE
> &ANGLE ADD
> ATOMS 21 37 39
> &END ANGLE
> &ANGLE ADD
> ATOMS 21 45 29
> &END ANGLE
> &ANGLE ADD
> ATOMS 21 45 47
> &END ANGLE
> &ANGLE ADD
> ATOMS 22 39 37
> &END ANGLE
> &ANGLE ADD
> ATOMS 22 46 33
> &END ANGLE
> &ANGLE ADD
> ATOMS 22 46 48
> &END ANGLE
> &ANGLE ADD
> ATOMS 23 6 24
> &END ANGLE
> &ANGLE ADD
> ATOMS 23 41 43
> &END ANGLE
> &ANGLE ADD
> ATOMS 23 47 30
> &END ANGLE
> &ANGLE ADD
> ATOMS 23 47 45
> &END ANGLE
> &ANGLE ADD
> ATOMS 24 43 41
> &END ANGLE
> &ANGLE ADD
> ATOMS 24 48 34
> &END ANGLE
> &ANGLE ADD
> ATOMS 24 48 46
> &END ANGLE
> &ANGLE ADD
> ATOMS 25 7 26
> &END ANGLE
> &ANGLE ADD
> ATOMS 25 38 40
> &END ANGLE
> &ANGLE ADD
> ATOMS 25 49 31
> &END ANGLE
> &ANGLE ADD
> ATOMS 25 49 51
> &END ANGLE
> &ANGLE ADD
> ATOMS 26 40 38
> &END ANGLE
> &ANGLE ADD
> ATOMS 26 50 35
> &END ANGLE
> &ANGLE ADD
> ATOMS 26 50 52
> &END ANGLE
> &ANGLE ADD
> ATOMS 27 8 28
> &END ANGLE
> &ANGLE ADD
> ATOMS 27 42 44
> &END ANGLE
> &ANGLE ADD
> ATOMS 27 51 32
> &END ANGLE
> &ANGLE ADD
> ATOMS 27 51 49
> &END ANGLE
> &ANGLE ADD
> ATOMS 28 44 42
> &END ANGLE
> &ANGLE ADD
> ATOMS 28 52 36
> &END ANGLE
> &ANGLE ADD
> ATOMS 28 52 50
> &END ANGLE
> &ANGLE ADD
> ATOMS 29 9 30
> &END ANGLE
> &ANGLE ADD
> ATOMS 29 45 47
> &END ANGLE
> &ANGLE ADD
> ATOMS 29 53 55
> &END ANGLE
> &ANGLE ADD
> ATOMS 30 47 45
> &END ANGLE
> &ANGLE ADD
> ATOMS 30 54 56
> &END ANGLE
> &ANGLE ADD
> ATOMS 31 10 32
> &END ANGLE
> &ANGLE ADD
> ATOMS 31 49 51
> &END ANGLE
> &ANGLE ADD
> ATOMS 31 55 53
> &END ANGLE
> &ANGLE ADD
> ATOMS 32 51 49
> &END ANGLE
> &ANGLE ADD
> ATOMS 32 56 54
> &END ANGLE
> &ANGLE ADD
> ATOMS 33 11 34
> &END ANGLE
> &ANGLE ADD
> ATOMS 33 46 48
> &END ANGLE
> &ANGLE ADD
> ATOMS 33 57 59
> &END ANGLE
> &ANGLE ADD
> ATOMS 34 48 46
> &END ANGLE
> &ANGLE ADD
> ATOMS 34 58 60
> &END ANGLE
> &ANGLE ADD
> ATOMS 35 12 36
> &END ANGLE
> &ANGLE ADD
> ATOMS 35 50 52
> &END ANGLE
> &ANGLE ADD
> ATOMS 35 59 57
> &END ANGLE
> &ANGLE ADD
> ATOMS 36 52 50
> &END ANGLE
> &ANGLE ADD
> ATOMS 36 60 58
> &END ANGLE
> &ANGLE ADD
> ATOMS 37 13 53
> &END ANGLE
> &ANGLE ADD
> ATOMS 37 21 45
> &END ANGLE
> &ANGLE ADD
> ATOMS 38 14 55
> &END ANGLE
> &ANGLE ADD
> ATOMS 38 25 49
> &END ANGLE
> &ANGLE ADD
> ATOMS 39 15 57
> &END ANGLE
> &ANGLE ADD
> ATOMS 39 22 46
> &END ANGLE
> &ANGLE ADD
> ATOMS 40 16 59
> &END ANGLE
> &ANGLE ADD
> ATOMS 40 26 50
> &END ANGLE
> &ANGLE ADD
> ATOMS 41 17 54
> &END ANGLE
> &ANGLE ADD
> ATOMS 41 23 47
> &END ANGLE
> &ANGLE ADD
> ATOMS 42 18 56
> &END ANGLE
> &ANGLE ADD
> ATOMS 42 27 51
> &END ANGLE
> &ANGLE ADD
> ATOMS 43 19 58
> &END ANGLE
> &ANGLE ADD
> ATOMS 43 24 48
> &END ANGLE
> &ANGLE ADD
> ATOMS 44 20 60
> &END ANGLE
> &ANGLE ADD
> ATOMS 44 28 52
> &END ANGLE
> &ANGLE ADD
> ATOMS 45 29 53
> &END ANGLE
> &ANGLE ADD
> ATOMS 46 33 57
> &END ANGLE
> &ANGLE ADD
> ATOMS 47 30 54
> &END ANGLE
> &ANGLE ADD
> ATOMS 48 34 58
> &END ANGLE
> &ANGLE ADD
> ATOMS 49 31 55
> &END ANGLE
> &ANGLE ADD
> ATOMS 50 35 59
> &END ANGLE
> &ANGLE ADD
> ATOMS 51 32 56
> &END ANGLE
> &ANGLE ADD
> ATOMS 52 36 60
> &END ANGLE
> 
> #torsions
> 
> &TORSION ADD
> ATOMS 1 2 15 39
> &END TORSION
> &TORSION ADD
> ATOMS 1 2 15 57
> &END TORSION
> &TORSION ADD
> ATOMS 1 2 16 40
> &END TORSION
> &TORSION ADD
> ATOMS 1 2 16 59
> &END TORSION
> &TORSION ADD
> ATOMS 1 13 37 21
> &END TORSION
> &TORSION ADD
> ATOMS 1 13 37 39
> &END TORSION
> &TORSION ADD
> ATOMS 1 13 53 29
> &END TORSION
> &TORSION ADD
> ATOMS 1 13 53 55
> &END TORSION
> &TORSION ADD
> ATOMS 1 14 38 25
> &END TORSION
> &TORSION ADD
> ATOMS 1 14 38 40
> &END TORSION
> &TORSION ADD
> ATOMS 1 14 55 31
> &END TORSION
> &TORSION ADD
> ATOMS 1 14 55 53
> &END TORSION
> &TORSION ADD
> ATOMS 2 1 13 37
> &END TORSION
> &TORSION ADD
> ATOMS 2 1 13 53
> &END TORSION
> &TORSION ADD
> ATOMS 2 1 14 38
> &END TORSION
> &TORSION ADD
> ATOMS 2 1 14 55
> &END TORSION
> &TORSION ADD
> ATOMS 2 15 39 22
> &END TORSION
> &TORSION ADD
> ATOMS 2 15 39 37
> &END TORSION
> &TORSION ADD
> ATOMS 2 15 57 33
> &END TORSION
> &TORSION ADD
> ATOMS 2 15 57 59
> &END TORSION
> &TORSION ADD
> ATOMS 2 16 40 26
> &END TORSION
> &TORSION ADD
> ATOMS 2 16 40 38
> &END TORSION
> &TORSION ADD
> ATOMS 2 16 59 35
> &END TORSION
> &TORSION ADD
> ATOMS 2 16 59 57
> &END TORSION
> &TORSION ADD
> ATOMS 3 4 19 43
> &END TORSION
> &TORSION ADD
> ATOMS 3 4 19 58
> &END TORSION
> &TORSION ADD
> ATOMS 3 4 20 44
> &END TORSION
> &TORSION ADD
> ATOMS 3 4 20 60
> &END TORSION
> &TORSION ADD
> ATOMS 3 17 41 23
> &END TORSION
> &TORSION ADD
> ATOMS 3 17 41 43
> &END TORSION
> &TORSION ADD
> ATOMS 3 17 54 30
> &END TORSION
> &TORSION ADD
> ATOMS 3 17 54 56
> &END TORSION
> &TORSION ADD
> ATOMS 3 18 42 27
> &END TORSION
> &TORSION ADD
> ATOMS 3 18 42 44
> &END TORSION
> &TORSION ADD
> ATOMS 3 18 56 32
> &END TORSION
> &TORSION ADD
> ATOMS 3 18 56 54
> &END TORSION
> &TORSION ADD
> ATOMS 4 3 17 41
> &END TORSION
> &TORSION ADD
> ATOMS 4 3 17 54
> &END TORSION
> &TORSION ADD
> ATOMS 4 3 18 42
> &END TORSION
> &TORSION ADD
> ATOMS 4 3 18 56
> &END TORSION
> &TORSION ADD
> ATOMS 4 19 43 24
> &END TORSION
> &TORSION ADD
> ATOMS 4 19 43 41
> &END TORSION
> &TORSION ADD
> ATOMS 4 19 58 34
> &END TORSION
> &TORSION ADD
> ATOMS 4 19 58 60
> &END TORSION
> &TORSION ADD
> ATOMS 4 20 44 28
> &END TORSION
> &TORSION ADD
> ATOMS 4 20 44 42
> &END TORSION
> &TORSION ADD
> ATOMS 4 20 60 36
> &END TORSION
> &TORSION ADD
> ATOMS 4 20 60 58
> &END TORSION
> &TORSION ADD
> ATOMS 5 6 23 41
> &END TORSION
> &TORSION ADD
> ATOMS 5 6 23 47
> &END TORSION
> &TORSION ADD
> ATOMS 5 6 24 43
> &END TORSION
> &TORSION ADD
> ATOMS 5 6 24 48
> &END TORSION
> &TORSION ADD
> ATOMS 5 21 37 13
> &END TORSION
> &TORSION ADD
> ATOMS 5 21 37 39
> &END TORSION
> &TORSION ADD
> ATOMS 5 21 45 29
> &END TORSION
> &TORSION ADD
> ATOMS 5 21 45 47
> &END TORSION
> &TORSION ADD
> ATOMS 5 22 39 15
> &END TORSION
> &TORSION ADD
> ATOMS 5 22 39 37
> &END TORSION
> &TORSION ADD
> ATOMS 5 22 46 33
> &END TORSION
> &TORSION ADD
> ATOMS 5 22 46 48
> &END TORSION
> &TORSION ADD
> ATOMS 6 5 21 37
> &END TORSION
> &TORSION ADD
> ATOMS 6 5 21 45
> &END TORSION
> &TORSION ADD
> ATOMS 6 5 22 39
> &END TORSION
> &TORSION ADD
> ATOMS 6 5 22 46
> &END TORSION
> &TORSION ADD
> ATOMS 6 23 41 17
> &END TORSION
> &TORSION ADD
> ATOMS 6 23 41 43
> &END TORSION
> &TORSION ADD
> ATOMS 6 23 47 30
> &END TORSION
> &TORSION ADD
> ATOMS 6 23 47 45
> &END TORSION
> &TORSION ADD
> ATOMS 6 24 43 19
> &END TORSION
> &TORSION ADD
> ATOMS 6 24 43 41
> &END TORSION
> &TORSION ADD
> ATOMS 6 24 48 34
> &END TORSION
> &TORSION ADD
> ATOMS 6 24 48 46
> &END TORSION
> &TORSION ADD
> ATOMS 7 8 27 42
> &END TORSION
> &TORSION ADD
> ATOMS 7 8 27 51
> &END TORSION
> &TORSION ADD
> ATOMS 7 8 28 44
> &END TORSION
> &TORSION ADD
> ATOMS 7 8 28 52
> &END TORSION
> &TORSION ADD
> ATOMS 7 25 38 14
> &END TORSION
> &TORSION ADD
> ATOMS 7 25 38 40
> &END TORSION
> &TORSION ADD
> ATOMS 7 25 49 31
> &END TORSION
> &TORSION ADD
> ATOMS 7 25 49 51
> &END TORSION
> &TORSION ADD
> ATOMS 7 26 40 16
> &END TORSION
> &TORSION ADD
> ATOMS 7 26 40 38
> &END TORSION
> &TORSION ADD
> ATOMS 7 26 50 35
> &END TORSION
> &TORSION ADD
> ATOMS 7 26 50 52
> &END TORSION
> &TORSION ADD
> ATOMS 8 7 25 38
> &END TORSION
> &TORSION ADD
> ATOMS 8 7 25 49
> &END TORSION
> &TORSION ADD
> ATOMS 8 7 26 40
> &END TORSION
> &TORSION ADD
> ATOMS 8 7 26 50
> &END TORSION
> &TORSION ADD
> ATOMS 8 27 42 18
> &END TORSION
> &TORSION ADD
> ATOMS 8 27 42 44
> &END TORSION
> &TORSION ADD
> ATOMS 8 27 51 32
> &END TORSION
> &TORSION ADD
> ATOMS 8 27 51 49
> &END TORSION
> &TORSION ADD
> ATOMS 8 28 44 20
> &END TORSION
> &TORSION ADD
> ATOMS 8 28 44 42
> &END TORSION
> &TORSION ADD
> ATOMS 8 28 52 36
> &END TORSION
> &TORSION ADD
> ATOMS 8 28 52 50
> &END TORSION
> &TORSION ADD
> ATOMS 9 10 31 49
> &END TORSION
> &TORSION ADD
> ATOMS 9 10 31 55
> &END TORSION
> &TORSION ADD
> ATOMS 9 10 32 51
> &END TORSION
> &TORSION ADD
> ATOMS 9 10 32 56
> &END TORSION
> &TORSION ADD
> ATOMS 9 29 45 21
> &END TORSION
> &TORSION ADD
> ATOMS 9 29 45 47
> &END TORSION
> &TORSION ADD
> ATOMS 9 29 53 13
> &END TORSION
> &TORSION ADD
> ATOMS 9 29 53 55
> &END TORSION
> &TORSION ADD
> ATOMS 9 30 47 23
> &END TORSION
> &TORSION ADD
> ATOMS 9 30 47 45
> &END TORSION
> &TORSION ADD
> ATOMS 9 30 54 17
> &END TORSION
> &TORSION ADD
> ATOMS 9 30 54 56
> &END TORSION
> &TORSION ADD
> ATOMS 10 9 29 45
> &END TORSION
> &TORSION ADD
> ATOMS 10 9 29 53
> &END TORSION
> &TORSION ADD
> ATOMS 10 9 30 47
> &END TORSION
> &TORSION ADD
> ATOMS 10 9 30 54
> &END TORSION
> &TORSION ADD
> ATOMS 10 31 49 25
> &END TORSION
> &TORSION ADD
> ATOMS 10 31 49 51
> &END TORSION
> &TORSION ADD
> ATOMS 10 31 55 14
> &END TORSION
> &TORSION ADD
> ATOMS 10 31 55 53
> &END TORSION
> &TORSION ADD
> ATOMS 10 32 51 27
> &END TORSION
> &TORSION ADD
> ATOMS 10 32 51 49
> &END TORSION
> &TORSION ADD
> ATOMS 10 32 56 18
> &END TORSION
> &TORSION ADD
> ATOMS 10 32 56 54
> &END TORSION
> &TORSION ADD
> ATOMS 11 12 35 50
> &END TORSION
> &TORSION ADD
> ATOMS 11 12 35 59
> &END TORSION
> &TORSION ADD
> ATOMS 11 12 36 52
> &END TORSION
> &TORSION ADD
> ATOMS 11 12 36 60
> &END TORSION
> &TORSION ADD
> ATOMS 11 33 46 22
> &END TORSION
> &TORSION ADD
> ATOMS 11 33 46 48
> &END TORSION
> &TORSION ADD
> ATOMS 11 33 57 15
> &END TORSION
> &TORSION ADD
> ATOMS 11 33 57 59
> &END TORSION
> &TORSION ADD
> ATOMS 11 34 48 24
> &END TORSION
> &TORSION ADD
> ATOMS 11 34 48 46
> &END TORSION
> &TORSION ADD
> ATOMS 11 34 58 19
> &END TORSION
> &TORSION ADD
> ATOMS 11 34 58 60
> &END TORSION
> &TORSION ADD
> ATOMS 12 11 33 46
> &END TORSION
> &TORSION ADD
> ATOMS 12 11 33 57
> &END TORSION
> &TORSION ADD
> ATOMS 12 11 34 48
> &END TORSION
> &TORSION ADD
> ATOMS 12 11 34 58
> &END TORSION
> &TORSION ADD
> ATOMS 12 35 50 26
> &END TORSION
> &TORSION ADD
> ATOMS 12 35 50 52
> &END TORSION
> &TORSION ADD
> ATOMS 12 35 59 16
> &END TORSION
> &TORSION ADD
> ATOMS 12 35 59 57
> &END TORSION
> &TORSION ADD
> ATOMS 12 36 52 28
> &END TORSION
> &TORSION ADD
> ATOMS 12 36 52 50
> &END TORSION
> &TORSION ADD
> ATOMS 12 36 60 20
> &END TORSION
> &TORSION ADD
> ATOMS 12 36 60 58
> &END TORSION
> &TORSION ADD
> ATOMS 13 1 2 15
> &END TORSION
> &TORSION ADD
> ATOMS 13 1 2 16
> &END TORSION
> &TORSION ADD
> ATOMS 13 1 14 38
> &END TORSION
> &TORSION ADD
> ATOMS 13 1 14 55
> &END TORSION
> &TORSION ADD
> ATOMS 13 37 21 45
> &END TORSION
> &TORSION ADD
> ATOMS 13 37 39 15
> &END TORSION
> &TORSION ADD
> ATOMS 13 37 39 22
> &END TORSION
> &TORSION ADD
> ATOMS 13 53 29 45
> &END TORSION
> &TORSION ADD
> ATOMS 13 53 55 14
> &END TORSION
> &TORSION ADD
> ATOMS 13 53 55 31
> &END TORSION
> &TORSION ADD
> ATOMS 14 1 2 15
> &END TORSION
> &TORSION ADD
> ATOMS 14 1 2 16
> &END TORSION
> &TORSION ADD
> ATOMS 14 1 13 37
> &END TORSION
> &TORSION ADD
> ATOMS 14 1 13 53
> &END TORSION
> &TORSION ADD
> ATOMS 14 38 25 49
> &END TORSION
> &TORSION ADD
> ATOMS 14 38 40 16
> &END TORSION
> &TORSION ADD
> ATOMS 14 38 40 26
> &END TORSION
> &TORSION ADD
> ATOMS 14 55 31 49
> &END TORSION
> &TORSION ADD
> ATOMS 14 55 53 29
> &END TORSION
> &TORSION ADD
> ATOMS 15 2 16 40
> &END TORSION
> &TORSION ADD
> ATOMS 15 2 16 59
> &END TORSION
> &TORSION ADD
> ATOMS 15 39 22 46
> &END TORSION
> &TORSION ADD
> ATOMS 15 39 37 21
> &END TORSION
> &TORSION ADD
> ATOMS 15 57 33 46
> &END TORSION
> &TORSION ADD
> ATOMS 15 57 59 16
> &END TORSION
> &TORSION ADD
> ATOMS 15 57 59 35
> &END TORSION
> &TORSION ADD
> ATOMS 16 2 15 39
> &END TORSION
> &TORSION ADD
> ATOMS 16 2 15 57
> &END TORSION
> &TORSION ADD
> ATOMS 16 40 26 50
> &END TORSION
> &TORSION ADD
> ATOMS 16 40 38 25
> &END TORSION
> &TORSION ADD
> ATOMS 16 59 35 50
> &END TORSION
> &TORSION ADD
> ATOMS 16 59 57 33
> &END TORSION
> &TORSION ADD
> ATOMS 17 3 4 19
> &END TORSION
> &TORSION ADD
> ATOMS 17 3 4 20
> &END TORSION
> &TORSION ADD
> ATOMS 17 3 18 42
> &END TORSION
> &TORSION ADD
> ATOMS 17 3 18 56
> &END TORSION
> &TORSION ADD
> ATOMS 17 41 23 47
> &END TORSION
> &TORSION ADD
> ATOMS 17 41 43 19
> &END TORSION
> &TORSION ADD
> ATOMS 17 41 43 24
> &END TORSION
> &TORSION ADD
> ATOMS 17 54 30 47
> &END TORSION
> &TORSION ADD
> ATOMS 17 54 56 18
> &END TORSION
> &TORSION ADD
> ATOMS 17 54 56 32
> &END TORSION
> &TORSION ADD
> ATOMS 18 3 4 19
> &END TORSION
> &TORSION ADD
> ATOMS 18 3 4 20
> &END TORSION
> &TORSION ADD
> ATOMS 18 3 17 41
> &END TORSION
> &TORSION ADD
> ATOMS 18 3 17 54
> &END TORSION
> &TORSION ADD
> ATOMS 18 42 27 51
> &END TORSION
> &TORSION ADD
> ATOMS 18 42 44 20
> &END TORSION
> &TORSION ADD
> ATOMS 18 42 44 28
> &END TORSION
> &TORSION ADD
> ATOMS 18 56 32 51
> &END TORSION
> &TORSION ADD
> ATOMS 18 56 54 30
> &END TORSION
> &TORSION ADD
> ATOMS 19 4 20 44
> &END TORSION
> &TORSION ADD
> ATOMS 19 4 20 60
> &END TORSION
> &TORSION ADD
> ATOMS 19 43 24 48
> &END TORSION
> &TORSION ADD
> ATOMS 19 43 41 23
> &END TORSION
> &TORSION ADD
> ATOMS 19 58 34 48
> &END TORSION
> &TORSION ADD
> ATOMS 19 58 60 20
> &END TORSION
> &TORSION ADD
> ATOMS 19 58 60 36
> &END TORSION
> &TORSION ADD
> ATOMS 20 4 19 43
> &END TORSION
> &TORSION ADD
> ATOMS 20 4 19 58
> &END TORSION
> &TORSION ADD
> ATOMS 20 44 28 52
> &END TORSION
> &TORSION ADD
> ATOMS 20 44 42 27
> &END TORSION
> &TORSION ADD
> ATOMS 20 60 36 52
> &END TORSION
> &TORSION ADD
> ATOMS 20 60 58 34
> &END TORSION
> &TORSION ADD
> ATOMS 21 5 6 23
> &END TORSION
> &TORSION ADD
> ATOMS 21 5 6 24
> &END TORSION
> &TORSION ADD
> ATOMS 21 5 22 39
> &END TORSION
> &TORSION ADD
> ATOMS 21 5 22 46
> &END TORSION
> &TORSION ADD
> ATOMS 21 37 13 53
> &END TORSION
> &TORSION ADD
> ATOMS 21 37 39 22
> &END TORSION
> &TORSION ADD
> ATOMS 21 45 29 53
> &END TORSION
> &TORSION ADD
> ATOMS 21 45 47 23
> &END TORSION
> &TORSION ADD
> ATOMS 21 45 47 30
> &END TORSION
> &TORSION ADD
> ATOMS 22 5 6 23
> &END TORSION
> &TORSION ADD
> ATOMS 22 5 6 24
> &END TORSION
> &TORSION ADD
> ATOMS 22 5 21 37
> &END TORSION
> &TORSION ADD
> ATOMS 22 5 21 45
> &END TORSION
> &TORSION ADD
> ATOMS 22 39 15 57
> &END TORSION
> &TORSION ADD
> ATOMS 22 46 33 57
> &END TORSION
> &TORSION ADD
> ATOMS 22 46 48 24
> &END TORSION
> &TORSION ADD
> ATOMS 22 46 48 34
> &END TORSION
> &TORSION ADD
> ATOMS 23 6 24 43
> &END TORSION
> &TORSION ADD
> ATOMS 23 6 24 48
> &END TORSION
> &TORSION ADD
> ATOMS 23 41 17 54
> &END TORSION
> &TORSION ADD
> ATOMS 23 41 43 24
> &END TORSION
> &TORSION ADD
> ATOMS 23 47 30 54
> &END TORSION
> &TORSION ADD
> ATOMS 23 47 45 29
> &END TORSION
> &TORSION ADD
> ATOMS 24 6 23 41
> &END TORSION
> &TORSION ADD
> ATOMS 24 6 23 47
> &END TORSION
> &TORSION ADD
> ATOMS 24 43 19 58
> &END TORSION
> &TORSION ADD
> ATOMS 24 48 34 58
> &END TORSION
> &TORSION ADD
> ATOMS 24 48 46 33
> &END TORSION
> &TORSION ADD
> ATOMS 25 7 8 27
> &END TORSION
> &TORSION ADD
> ATOMS 25 7 8 28
> &END TORSION
> &TORSION ADD
> ATOMS 25 7 26 40
> &END TORSION
> &TORSION ADD
> ATOMS 25 7 26 50
> &END TORSION
> &TORSION ADD
> ATOMS 25 38 14 55
> &END TORSION
> &TORSION ADD
> ATOMS 25 38 40 26
> &END TORSION
> &TORSION ADD
> ATOMS 25 49 31 55
> &END TORSION
> &TORSION ADD
> ATOMS 25 49 51 27
> &END TORSION
> &TORSION ADD
> ATOMS 25 49 51 32
> &END TORSION
> &TORSION ADD
> ATOMS 26 7 8 27
> &END TORSION
> &TORSION ADD
> ATOMS 26 7 8 28
> &END TORSION
> &TORSION ADD
> ATOMS 26 7 25 38
> &END TORSION
> &TORSION ADD
> ATOMS 26 7 25 49
> &END TORSION
> &TORSION ADD
> ATOMS 26 40 16 59
> &END TORSION
> &TORSION ADD
> ATOMS 26 50 35 59
> &END TORSION
> &TORSION ADD
> ATOMS 26 50 52 28
> &END TORSION
> &TORSION ADD
> ATOMS 26 50 52 36
> &END TORSION
> &TORSION ADD
> ATOMS 27 8 28 44
> &END TORSION
> &TORSION ADD
> ATOMS 27 8 28 52
> &END TORSION
> &TORSION ADD
> ATOMS 27 42 18 56
> &END TORSION
> &TORSION ADD
> ATOMS 27 42 44 28
> &END TORSION
> &TORSION ADD
> ATOMS 27 51 32 56
> &END TORSION
> &TORSION ADD
> ATOMS 27 51 49 31
> &END TORSION
> &TORSION ADD
> ATOMS 28 8 27 42
> &END TORSION
> &TORSION ADD
> ATOMS 28 8 27 51
> &END TORSION
> &TORSION ADD
> ATOMS 28 44 20 60
> &END TORSION
> &TORSION ADD
> ATOMS 28 52 36 60
> &END TORSION
> &TORSION ADD
> ATOMS 28 52 50 35
> &END TORSION
> &TORSION ADD
> ATOMS 29 9 10 31
> &END TORSION
> &TORSION ADD
> ATOMS 29 9 10 32
> &END TORSION
> &TORSION ADD
> ATOMS 29 9 30 47
> &END TORSION
> &TORSION ADD
> ATOMS 29 9 30 54
> &END TORSION
> &TORSION ADD
> ATOMS 29 45 21 37
> &END TORSION
> &TORSION ADD
> ATOMS 29 45 47 30
> &END TORSION
> &TORSION ADD
> ATOMS 29 53 13 37
> &END TORSION
> &TORSION ADD
> ATOMS 29 53 55 31
> &END TORSION
> &TORSION ADD
> ATOMS 30 9 10 31
> &END TORSION
> &TORSION ADD
> ATOMS 30 9 10 32
> &END TORSION
> &TORSION ADD
> ATOMS 30 9 29 45
> &END TORSION
> &TORSION ADD
> ATOMS 30 9 29 53
> &END TORSION
> &TORSION ADD
> ATOMS 30 47 23 41
> &END TORSION
> &TORSION ADD
> ATOMS 30 54 17 41
> &END TORSION
> &TORSION ADD
> ATOMS 30 54 56 32
> &END TORSION
> &TORSION ADD
> ATOMS 31 10 32 51
> &END TORSION
> &TORSION ADD
> ATOMS 31 10 32 56
> &END TORSION
> &TORSION ADD
> ATOMS 31 49 25 38
> &END TORSION
> &TORSION ADD
> ATOMS 31 49 51 32
> &END TORSION
> &TORSION ADD
> ATOMS 31 55 14 38
> &END TORSION
> &TORSION ADD
> ATOMS 32 10 31 49
> &END TORSION
> &TORSION ADD
> ATOMS 32 10 31 55
> &END TORSION
> &TORSION ADD
> ATOMS 32 51 27 42
> &END TORSION
> &TORSION ADD
> ATOMS 32 56 18 42
> &END TORSION
> &TORSION ADD
> ATOMS 33 11 12 35
> &END TORSION
> &TORSION ADD
> ATOMS 33 11 12 36
> &END TORSION
> &TORSION ADD
> ATOMS 33 11 34 48
> &END TORSION
> &TORSION ADD
> ATOMS 33 11 34 58
> &END TORSION
> &TORSION ADD
> ATOMS 33 46 22 39
> &END TORSION
> &TORSION ADD
> ATOMS 33 46 48 34
> &END TORSION
> &TORSION ADD
> ATOMS 33 57 15 39
> &END TORSION
> &TORSION ADD
> ATOMS 33 57 59 35
> &END TORSION
> &TORSION ADD
> ATOMS 34 11 12 35
> &END TORSION
> &TORSION ADD
> ATOMS 34 11 12 36
> &END TORSION
> &TORSION ADD
> ATOMS 34 11 33 46
> &END TORSION
> &TORSION ADD
> ATOMS 34 11 33 57
> &END TORSION
> &TORSION ADD
> ATOMS 34 48 24 43
> &END TORSION
> &TORSION ADD
> ATOMS 34 58 19 43
> &END TORSION
> &TORSION ADD
> ATOMS 34 58 60 36
> &END TORSION
> &TORSION ADD
> ATOMS 35 12 36 52
> &END TORSION
> &TORSION ADD
> ATOMS 35 12 36 60
> &END TORSION
> &TORSION ADD
> ATOMS 35 50 26 40
> &END TORSION
> &TORSION ADD
> ATOMS 35 50 52 36
> &END TORSION
> &TORSION ADD
> ATOMS 35 59 16 40
> &END TORSION
> &TORSION ADD
> ATOMS 36 12 35 50
> &END TORSION
> &TORSION ADD
> ATOMS 36 12 35 59
> &END TORSION
> &TORSION ADD
> ATOMS 36 52 28 44
> &END TORSION
> &TORSION ADD
> ATOMS 36 60 20 44
> &END TORSION
> &TORSION ADD
> ATOMS 37 13 53 55
> &END TORSION
> &TORSION ADD
> ATOMS 37 21 45 47
> &END TORSION
> &TORSION ADD
> ATOMS 37 39 15 57
> &END TORSION
> &TORSION ADD
> ATOMS 37 39 22 46
> &END TORSION
> &TORSION ADD
> ATOMS 38 14 55 53
> &END TORSION
> &TORSION ADD
> ATOMS 38 25 49 51
> &END TORSION
> &TORSION ADD
> ATOMS 38 40 16 59
> &END TORSION
> &TORSION ADD
> ATOMS 38 40 26 50
> &END TORSION
> &TORSION ADD
> ATOMS 39 15 57 59
> &END TORSION
> &TORSION ADD
> ATOMS 39 22 46 48
> &END TORSION
> &TORSION ADD
> ATOMS 39 37 13 53
> &END TORSION
> &TORSION ADD
> ATOMS 39 37 21 45
> &END TORSION
> &TORSION ADD
> ATOMS 40 16 59 57
> &END TORSION
> &TORSION ADD
> ATOMS 40 26 50 52
> &END TORSION
> &TORSION ADD
> ATOMS 40 38 14 55
> &END TORSION
> &TORSION ADD
> ATOMS 40 38 25 49
> &END TORSION
> &TORSION ADD
> ATOMS 41 17 54 56
> &END TORSION
> &TORSION ADD
> ATOMS 41 23 47 45
> &END TORSION
> &TORSION ADD
> ATOMS 41 43 19 58
> &END TORSION
> &TORSION ADD
> ATOMS 41 43 24 48
> &END TORSION
> &TORSION ADD
> ATOMS 42 18 56 54
> &END TORSION
> &TORSION ADD
> ATOMS 42 27 51 49
> &END TORSION
> &TORSION ADD
> ATOMS 42 44 20 60
> &END TORSION
> &TORSION ADD
> ATOMS 42 44 28 52
> &END TORSION
> &TORSION ADD
> ATOMS 43 19 58 60
> &END TORSION
> &TORSION ADD
> ATOMS 43 24 48 46
> &END TORSION
> &TORSION ADD
> ATOMS 43 41 17 54
> &END TORSION
> &TORSION ADD
> ATOMS 43 41 23 47
> &END TORSION
> &TORSION ADD
> ATOMS 44 20 60 58
> &END TORSION
> &TORSION ADD
> ATOMS 44 28 52 50
> &END TORSION
> &TORSION ADD
> ATOMS 44 42 18 56
> &END TORSION
> &TORSION ADD
> ATOMS 44 42 27 51
> &END TORSION
> &TORSION ADD
> ATOMS 45 29 53 55
> &END TORSION
> &TORSION ADD
> ATOMS 45 47 30 54
> &END TORSION
> &TORSION ADD
> ATOMS 46 33 57 59
> &END TORSION
> &TORSION ADD
> ATOMS 46 48 34 58
> &END TORSION
> &TORSION ADD
> ATOMS 47 30 54 56
> &END TORSION
> &TORSION ADD
> ATOMS 47 45 29 53
> &END TORSION
> &TORSION ADD
> ATOMS 48 34 58 60
> &END TORSION
> &TORSION ADD
> ATOMS 48 46 33 57
> &END TORSION
> &TORSION ADD
> ATOMS 49 31 55 53
> &END TORSION
> &TORSION ADD
> ATOMS 49 51 32 56
> &END TORSION
> &TORSION ADD
> ATOMS 50 35 59 57
> &END TORSION
> &TORSION ADD
> ATOMS 50 52 36 60
> &END TORSION
> &TORSION ADD
> ATOMS 51 32 56 54
> &END TORSION
> &TORSION ADD
> ATOMS 51 49 31 55
> &END TORSION
> &TORSION ADD
> ATOMS 52 36 60 58
> &END TORSION
> &TORSION ADD
> ATOMS 52 50 35 59
> &END TORSION
>                        &END GENERATE
>                &END TOPOLOGY
>        &END SUBSYS
> &END FORCE_EVAL
> 
> 
> 
> 
> On May 10, 6:02 pm, Teodoro Laino <teodor... at gmail.com> wrote:
>> Dear Michael,
>> 
>> the fix is available in both.
>> Regards,
>> Teo
>> 
>> On May 10, 2011, at 6:41 PM, Michal Kochman wrote:
>> 
>>> Dear Dr Laino,
>> 
>>> Thank you very much for your quick reply! I will set about running the
>>> calculations in the updated version of CP2K shortly.
>> 
>>> I just wanted to ask you if the fix is available in the current trunk,
>>> the cp2k-2_1-branch, or both?
>> 
>>> Thank you and kind regards,
>> 
>>> Michal Kochman
>> 
>>> --
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> 
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