; ; File 'out.top' was generated ; By user: onbekend (0) ; On host: onbekend ; At date: Thu Dec 23 15:09:02 2010 ; ; This is a standalone topology file ; ; It was generated using program: ; gentop 0.9 ; ; Command line was: ; /home/spoel/software-alexandria/bin/gentop_d -noshells -noparam -f bzp ; ; Force field was read from the standard Gromacs share directory. ; ; Include forcefield parameters #include "alexandria.ff/forcefield.itp" [ moleculetype ] ; Name nrexcl BZP 2 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB 1 opls_145B 1 BZP C1 1 0 12.0107 ; qtot 0 2 opls_145B 1 BZP C2 2 0 12.0107 ; qtot 0 3 opls_145B 1 BZP C3 3 0 12.0107 ; qtot 0 4 opls_145B 1 BZP C4 4 0 12.0107 ; qtot 0 5 opls_145 1 BZP C5 5 0 12.0107 ; qtot 0 6 opls_146 1 BZP 1H5 5 0.1 1.0079 ; qtot 0 7 opls_145 1 BZP C6 6 -0.1 12.0107 ; qtot 0 8 opls_146 1 BZP 1H6 6 0.1 1.0079 ; qtot 0 9 opls_145 1 BZP C7 7 -0.1 12.0107 ; qtot 0 10 opls_146 1 BZP 1H7 7 0.1 1.0079 ; qtot 0 11 opls_145 1 BZP C8 8 -0.1 12.0107 ; qtot 0 12 opls_146 1 BZP 1H8 8 0.1 1.0079 ; qtot 0 13 opls_145B 1 BZP C9 9 0 12.0107 ; qtot 0 14 opls_145 1 BZP C10 10 -0.1 12.0107 ; qtot 0 15 opls_146 1 BZP 1H10 10 0.1 1.0079 ; qtot 0 16 opls_145B 1 BZP C11 11 0 12.0107 ; qtot 0 17 opls_145 1 BZP C12 12 -0.1 12.0107 ; qtot 0 18 opls_146 1 BZP 1H12 12 0.1 1.0079 ; qtot 0 19 opls_145 1 BZP C13 13 -0.1 12.0107 ; qtot 0 20 opls_146 1 BZP 1H13 13 0.1 1.0079 ; qtot 0 21 opls_145B 1 BZP C14 14 0 12.0107 ; qtot 0 22 opls_145 1 BZP C15 15 -0.1 12.0107 ; qtot 0 23 opls_146 1 BZP 1H15 15 0.1 1.0079 ; qtot 0 24 opls_145 1 BZP C16 16 -0.1 12.0107 ; qtot 0 25 opls_146 1 BZP 1H16 16 0.1 1.0079 ; qtot 0 26 opls_145 1 BZP C17 17 -0.1 12.0107 ; qtot 0 27 opls_146 1 BZP 1H17 17 0.1 1.0079 ; qtot 0 28 opls_145B 1 BZP C18 18 0 12.0107 ; qtot 0 29 opls_145 1 BZP C19 19 -0.1 12.0107 ; qtot 0 30 opls_146 1 BZP 1H19 19 0.1 1.0079 ; qtot 0 31 opls_145 1 BZP C20 20 -0.1 12.0107 ; qtot 0 32 opls_146 1 BZP 1H20 20 0.1 1.0079 ; qtot 0 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 1 1 21 1 1 28 1 2 3 1 2 16 1 3 4 1 3 31 1 4 5 1 4 13 1 5 6 1 5 7 1 7 8 1 7 9 1 9 10 1 9 11 1 11 12 1 11 13 1 13 14 1 14 15 1 14 16 1 16 17 1 17 18 1 17 19 1 19 20 1 19 21 1 21 22 1 22 23 1 22 24 1 24 25 1 24 26 1 26 27 1 26 28 1 28 29 1 29 30 1 29 31 1 31 32 1 [ exclusions ] ; i excluded from i 1 2 21 28 2 1 3 16 3 2 4 31 4 3 5 13 5 4 6 7 6 5 7 5 8 9 8 7 9 7 10 11 10 9 11 9 12 13 12 11 13 4 11 14 14 13 15 16 15 14 16 2 14 17 17 16 18 19 18 17 19 17 20 21 20 19 21 1 19 22 22 21 23 24 23 22 24 22 25 26 25 24 26 24 27 28 27 26 28 1 26 29 29 28 30 31 30 29 31 3 29 32 32 31 [ angles ] ; ai aj ak funct c0 c1 c2 c3 2 1 21 1 2 1 28 1 21 1 28 1 1 2 3 1 1 2 16 1 3 2 16 1 2 3 4 1 2 3 31 1 4 3 31 1 3 4 5 1 3 4 13 1 5 4 13 1 4 5 6 1 4 5 7 1 6 5 7 1 5 7 8 1 5 7 9 1 8 7 9 1 7 9 10 1 7 9 11 1 10 9 11 1 9 11 12 1 9 11 13 1 12 11 13 1 4 13 11 1 4 13 14 1 11 13 14 1 13 14 15 1 13 14 16 1 15 14 16 1 2 16 14 1 2 16 17 1 14 16 17 1 16 17 18 1 16 17 19 1 18 17 19 1 17 19 20 1 17 19 21 1 20 19 21 1 1 21 19 1 1 21 22 1 19 21 22 1 21 22 23 1 21 22 24 1 23 22 24 1 22 24 25 1 22 24 26 1 25 24 26 1 24 26 27 1 24 26 28 1 27 26 28 1 1 28 26 1 1 28 29 1 26 28 29 1 28 29 30 1 28 29 31 1 30 29 31 1 3 31 29 1 3 31 32 1 29 31 32 1 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 1 2 21 28 1 2 1 3 16 1 3 2 4 31 1 4 3 5 13 1 5 4 6 7 1 7 5 8 9 1 9 7 10 11 1 11 9 12 13 1 13 4 11 14 1 14 13 15 16 1 16 2 14 17 1 17 16 18 19 1 19 17 20 21 1 21 1 19 22 1 22 21 23 24 1 24 22 25 26 1 26 24 27 28 1 28 1 26 29 1 29 28 30 31 1 31 3 29 32 1 [ system ] ; Name BZP [ molecules ] ; Compound #mols BZP 1