hello ,<br><br>this is my ions.itp file for gromos53a6 forcefield<br><br>[ moleculetype ]<br>; molname nrexcl<br>CU1 1<br><br>[ atoms ]<br>; id at type res nr residu name at name cg nr charge mass<br>
1 CU1+ 1 CU1 CU 1 1 63.54600<br><br>[ moleculetype ]<br>; molname nrexcl<br>CU 1<br><br>[ atoms ]<br>; id at type res nr residu name at name cg nr charge mass<br>1 CU2+ 1 CU CU 1 2 63.54600<br>
<br>[ moleculetype ]<br>; molname nrexcl<br>ZN 1<br><br>[ atoms ]<br>; id at type res nr residu name at name cg nr charge mass<br>1 ZN2+ 1 ZN ZN 1 2 65.37000<br>this is my ions.itp<br>
<br>[ moleculetype ]<br>; molname nrexcl<br>MG 1<br><br>[ atoms ]<br>; id at type res nr residu name at name cg nr charge mass<br>1 MG2+ 1 MG MG 1 2 24.30500<br><br>
[ moleculetype ]<br>; molname nrexcl<br>CA 1<br><br>[ atoms ]<br>; id at type res nr residu name at name cg nr charge mass<br>1 CA2+ 1 CA CA 1 2 40.08000<br><br>[ moleculetype ]<br>
; molname nrexcl<br>NA 1<br><br>[ atoms ]<br>; id at type res nr residu name at name cg nr charge mass<br>1 NA+ 1 NA NA 1 1 22.9898<br><br>[ moleculetype ]<br>; molname nrexcl<br>
CL 1<br><br>[ atoms ]<br>; id at type res nr residu name at name cg nr charge mass<br>1 CL- 1 CL CL 1 -1 35.45300<br><br><br><br><br>for adding ions I used this command ...<br>
<br>genion -s ions.tpr -o system_solv_ions.gro -p grompp.top -pname NA+ -np 11 -nname CL-<br><br>now when I m doing EM then getting this error <br><br>grompp -f minim.mdp -c system_solv_ions.gro -p grompp.top -o em.tpr<br>
<br>Fatal error:<br>No such moleculetype NA+<br><br><br>help me !<br><br>regards:<br>shikha<br><br>