From 5983d48e3046bbf40b75e5f3a12fb410550a3d88 Mon Sep 17 00:00:00 2001 From: Rossen Apostolov Date: Mon, 20 Jan 2014 13:07:36 +0100 Subject: [PATCH] Removed ions.itp from GMX/share/top directory. Topologies of the ions should go in the corresponding xxxx.ff/ions.itp files, there is no need for a top level one. Change-Id: I9c711b75f494211d9ba86a6b375e8ca69c7a1df2 --- share/top/ions.itp | 185 --------------------------------------------- 1 file changed, 185 deletions(-) delete mode 100644 share/top/ions.itp diff --git a/share/top/ions.itp b/share/top/ions.itp deleted file mode 100644 index 7bf7badd0e..0000000000 --- a/share/top/ions.itp +++ /dev/null @@ -1,185 +0,0 @@ -; This file is for backward compatibility only. -; Please directly include the ions.itp file from your force field directory. - -#ifdef _FF_GROMACS - -#include "gmx.ff/ions.itp" - -#endif - -#ifdef _FF_GROMOS96 -; The definitions for GROMOS are included here, -; because newer versions of the force fields -; do not have the signs of the ions in the molecule name. - -[ 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 - - -#include "gromos43a1.ff/ions.itp" - -#endif - -#ifdef _FF_OPLS -; The definitions for OPLS-aa are included here, -; because newer versions of the force fields -; do not have the signs of the ions in the molecule name. - -[ 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+ LI 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 -- 2.22.0