QM/MM topology error

Michal Kochman mako... at yahoo.com
Tue May 10 14:12:59 UTC 2011


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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