QM/MM topology error

Michal Kochman mako... at yahoo.com
Thu May 19 14:00:08 UTC 2011
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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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