hello , this is my ions.itp file for gromos53a6 forcefield
[ moleculetype ] ; molname nrexcl CU1 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 CU1+ 1 CU1 CU 1 1 63.54600 [ moleculetype ] ; molname nrexcl CU 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 CU2+ 1 CU CU 1 2 63.54600 [ moleculetype ] ; molname nrexcl ZN 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 ZN2+ 1 ZN ZN 1 2 65.37000 this is my ions.itp [ moleculetype ] ; molname nrexcl MG 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 MG2+ 1 MG MG 1 2 24.30500 [ moleculetype ] ; molname nrexcl CA 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 CA2+ 1 CA 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 for adding ions I used this command ... genion -s ions.tpr -o system_solv_ions.gro -p grompp.top -pname NA+ -np 11 -nname CL- now when I m doing EM then getting this error grompp -f minim.mdp -c system_solv_ions.gro -p grompp.top -o em.tpr Fatal error: No such moleculetype NA+ help me ! regards: shikha
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