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