[CP2K:3240] QM/MM topology error
Teodoro Laino
teodor... at gmail.com
Tue May 10 14:29:00 UTC 2011
Hi Michael,
I checked your input and actually it comes out that there is a bug in the GENERATE utility when combined with QM/MM.
This combination was very probably never tested by anybody, since people normally generate the topology with 3rd party utility codes, instead of using the built-in
module of cp2k. Nevertheless, thanks for reporting this issue: I will provide a fix for that (I'll keep you posted).
Regards,
Teo
On May 10, 2011, at 4:12 PM, Michal Kochman wrote:
> Dear CP2K users,
>
> I am learning to run QM/MM simulations in CP2K (version 2.1.199.) I
> have attempted to set up two simple QM/MM calculations: an N2 molecule
> (treated by DFT) encapsulated in a C60 molecule (treated by MM), and a
> methane molecule (DFT) solvated by water (MM, TIP3P).
>
> For both systems, before running the QM/MM simulations, I conducted
> pure MM calculations in order to make sure that I correctly
> constructed the force field and system topology. The pure MM geometry
> optimizations and Molecular Dynamics worked without problems, and I
> was convinced that the force field and system topology were good.
> However, when I moved on to QM/MM, in both cases I got errors related
> to system topology. I tried, and failed to understand why my system
> topologies lead to errors and solve the problem on my own. The only
> way I could make a QM/MM simulation run successfully is to delete all
> 3-atom angles:
>
> &ANGLE ADD
> ATOMS 1 2 3
> &END ANGLE
>
> from the &GENERATE section. So I think the problem may be somehow
> related to the 3-atom angles.
>
> Can anyone please advise me what the problem might be? I am posting
> below the resulting error messages and the input file for N2 in C60.
> (The input file for CH4 in water is very long, so I've decided not to
> post it.)
>
> Michal Kochman
> University of Edinburgh School of Chemistry
>
>
> ******************************
> N2 in C60 error messages:
> ******************************
>
>
> **** file created by ****
> *
> *** 14:58:11 ERRORL2
> in ***
> *** topology_connectivity_util:topology_connectivity_pack
> processor ***
> *** 1 err=-300 condition FAILED at line
> 650 ***
> *
>
> ===== Routine Calling Stack =====
>
> 7 topology_connectivity_pack_11
> 6 topology_connectivity_pack
> 5 topology_control
> 4 fist_init
> 3 fist_create_force_env
> 2 qmmm_create_force_env
> 1 CP2K
>
> CP2K| condition FAILED at line 650
> CP2K| Abnormal program termination, stopped by process number 1
>
> (same for the 7 other processes)
>
>
>
> ******************************
> CH4 in water error messages:
> ******************************
>
> *** 13:59:36 ERRORL2
> in ***
> *** topology_connectivity_util:topology_connectivity_pack
> processor ***
> *** 1 err=-300 condition FAILED at line
> 650 ***
> *
>
> ===== Routine Calling Stack =====
>
> 4 topology_connectivity_pack_11
> 3 topology_connectivity_pack
> 2 qmmm_create_force_env
> 1 CP2K
>
> CP2K| condition FAILED at line 650
> CP2K| Abnormal program termination, stopped by process number 1
>
> (same for the 7 other processes)
>
>
> ******************************
> N2 in C60 input:
> ******************************
>
>
> &GLOBAL
> PRINT_LEVEL LOW
> 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
> #&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
>
> &END GENERATE
> &END TOPOLOGY
> &END SUBSYS
> &END FORCE_EVAL
>
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