#ifdef _FF_GROMACS [ moleculetype ] ; molname nrexcl K 1 [ atoms ] ; id at type res nr residu name at name cg nr charge 1 K 1 K K 1 1 [ moleculetype ] ; molname nrexcl Na 1 [ atoms ] ; id at type res nr residu name at name cg nr charge 1 Na 1 Na Na 1 1 [ moleculetype ] ; molname nrexcl Ca 1 [ atoms ] ; id at type res nr residu name at name cg nr charge 1 Ca 1 Ca Ca 1 2 [ moleculetype ] ; molname nrexcl Mg 1 [ atoms ] ; id at type res nr residu name at name cg nr charge 1 Mg 1 Mg Mg 1 2 [ moleculetype ] ; molname nrexcl Cl 1 [ atoms ] ; id at type res nr residu name at name cg nr charge 1 Cl 1 Cl Cl 1 -1 [ moleculetype ] ; molname nrexcl Zn 1 [ atoms ] ; id at type res nr residu name at name cg nr charge 1 Zn 1 Zn Zn 1 2 #endif #ifdef _FF_GROMOS96 [ moleculetype ] ; molname nrexcl CU1+ 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 CU1+ 1 CU1+ CU1+ 1 1 63.54600 [ moleculetype ] ; molname nrexcl CU2+ 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 CU2+ 1 CU2+ CU 1 2 63.54600 [ moleculetype ] ; molname nrexcl ZN2+ 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 ZN2+ 1 ZN2+ ZN 1 2 65.37000 [ moleculetype ] ; molname nrexcl MG2+ 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 MG2+ 1 MG2+ MG 1 2 24.30500 [ moleculetype ] ; molname nrexcl CA2+ 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 CA2+ 1 CA2+ CA 1 2 40.08000 [ moleculetype ] ; molname nrexcl NA+ 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 NA+ 1 NA+ NA 1 1 22.9898 [ moleculetype ] ; molname nrexcl CL- 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 CL- 1 CL- CL 1 -1 35.45300 #endif #ifdef _FF_OPLS ; ; See literature references in ffoplsaa.itp ; ;[ moleculetype ] ; molname nrexcl ;CU1+ 1 ;[ atoms ] ; id at type res nr residu name at name cg nr charge mass ;1 CU1+ 1 CU1+ CU1+ 1 1 63.54600 [ moleculetype ] ; molname nrexcl CU2+ 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 CU2+ 1 CU2+ CU 1 2 63.54600 [ moleculetype ] ; molname nrexcl ZN2+ 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 ZN2+ 1 ZN2+ ZN 1 2 65.37000 [ moleculetype ] ; molname nrexcl MG2+ 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 opls_411 1 MG2+ MG 1 2 24.30500 [ moleculetype ] ; molname nrexcl CA2+ 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 opls_412 1 CA2+ CA 1 2 40.08000 [ moleculetype ] ; molname nrexcl LI+ 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 opls_406 1 LI+ NA 1 1 6.941 [ moleculetype ] ; molname nrexcl NA+ 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 opls_407 1 NA+ NA 1 1 22.98977 [ moleculetype ] ; molname nrexcl K+ 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 opls_408 1 K+ K 1 1 39.0983 [ moleculetype ] ; molname nrexcl Rb+ 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 opls_409 1 Rb+ Rb 1 1 85.4678 [ moleculetype ] ; molname nrexcl Cs+ 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 opls_410 1 Cs+ Cs 1 1 132.9054 [ moleculetype ] ; molname nrexcl F- 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 opls_400 1 F- F 1 -1 18.9984 [ moleculetype ] ; molname nrexcl CL- 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 opls_401 1 CL- CL 1 -1 35.45300 [ moleculetype ] ; molname nrexcl BR- 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 opls_402 1 BR- BR 1 -1 79.904 [ moleculetype ] ; molname nrexcl I- 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 opls_403 1 I- I 1 -1 126.9045 #endif