[CP2K:3240] QM/MM topology error

Teodoro Laino teodor... at gmail.com
Tue May 10 16:13:22 UTC 2011
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Dear Michael,

a fix is available in the CVS. It was actually something non-related to QM/MM, a bug present in the 
generate module of CP2K, which was triggered by the usage of QM/MM. Anyway, your input goes through now.

Need to download (from CVS) and recompile.
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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