[gmx-users] parameterization of new metal ion

[priya thiyagarajan]

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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