hello sir, thanks for your kind reply..
while setting new parameters for metal ion NI2+ i edited my ions.itp by including the following lines.. [ moleculetype ] ; molname nrexcl NI 1 [ atoms ] ; id at type res nr residu name at name cg nr charge mass 1 NI2+ 1 NI NI 1 2 57.9339 also edited .rtp file by including the following lines [ NI ] [ atoms ] NI NI2+ 2.00000 0 [ bonds ] [ angles ] ; ai aj ak gromos type [ impropers ] ; ai aj ak al gromos type [ dihedrals ] ; ai aj ak al gromos type but still i am getting the error Fatal error: Atomtype NI2+ not found can you tell me how to solve this error.. thanking you,
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