; ; File 'speptide.top' was generated ; By user: sun (5606) ; On host: ; At date: Mon Jul 21 13:29:20 2003 ; ; This is your topology file ; "Live for Liposuction" (Robbie Williams) ; ; Include forcefield parameters #include "ffgmx.itp" [ moleculetype ] ; Name nrexcl polymer 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB 1 H 1 LYSH H1 1 0.248 1.008 ; qtot 0.377 2 H 1 LYSH H2 1 -0.248 1.008 ; qtot 0.625 3 H 1 LYSH H3 1 0.248 1.008 ; qtot 0.873 4 CH1 1 LYSH CA 1 0.127 13.019 ; qtot 1 5 H 1 LYSH HZ1 1 -0.248 1.008 ; qtot 1.504 6 H 1 LYSH HZ2 1 0.248 1.008 ; qtot 1.752 7 H 1 LYSH HZ3 1 -0.248 1.008 ; qtot 2 8 C 1 LYSH C 1 0.38 12.011 ; qtot 2.38 9 O 1 LYSH O 1 -0.38 15.9994 ; qtot 2 [ bonds ] ; ai aj funct c0 c1 c2 c3 ; 1 2 1 0.01 374450 ; 1 4 1 0.01 374450 ; 2 3 1 0.01 374450 ; 2 5 1 0.01 374450 ; 3 6 1 0.01 374450 ; 4 5 1 0.01 374450 ; 4 7 1 0.01 374450 ; 5 6 1 0.01 374450 ; 5 8 1 0.01 374450 ; 6 9 1 0.01 374450 ; 7 8 1 0.01 374450 ; 8 9 1 0.01 374450 [ pairs ] ; ai aj funct c0 c1 c2 c3 ; 1 2 1 ; 1 4 1 ; 2 3 1 ; 2 5 1 ; 3 6 1 ; 4 5 1 ; 4 7 1 ; 5 6 1 ; 5 8 1 ; 5 8 1 ; 6 9 1 ; 7 8 1 ; 8 9 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 ; 2 5 3 1 0 0 0 0 ; 2 1 4 1 0 0 0 0 ; 2 1 5 1 0 0 0 0 ; 3 2 5 1 0 0 0 0 ; 3 6 5 1 0 0 0 0 ; 4 5 7 1 0 0 0 0 ; 8 5 6 1 0 0 0 0 ; 5 6 9 1 0 0 0 0 ; 4 7 8 1 0 0 0 0 ; 5 8 9 1 0 0 0 0 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 ; 2 1 5 4 1 0 0 0 ; 2 3 5 6 1 0 0 0 ; 4 5 7 8 1 0 0 0 ; 5 6 8 9 1 0 0 0 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 ; 2 1 5 4 1 0 0 ; 2 3 5 6 1 0 0 ; 4 5 7 8 1 0 0 ; 5 6 8 9 1 0 0 ; Include Position restraint file #ifdef POSRES #include "posre.itp" #endif ; Include water topology ;#ifdef FLEX_SPC ;#include "flexspc.itp" ;#else ;#include "spc.itp" ;#endif #ifdef POSRES_WATER ; Position restraint for each water oxygen [ position_restraints ] ; i funct fcx fcy fcz 1 1 1000 1000 1000 #endif [ system ] ; Name polymer 2 [ molecules ] ; Compound #mols polymer 1 ;SOL 0