Dear all,
I have replaced one water molecule in the solvent with a Cl atom using genion. My syntax is as follows:
gmx_mpi genion -s ions.tpr -o solvate.gro -p topol.top -pname NA -nn 1 -nname CL I have generated the ions.tpr using the ion.mdp file as in the tutorial from Bevan group. I see that the topol.top adds CL at the end under [molecules] but when I try to minimize the geometry using the new solvate.gro file the error as given as ERROR 1 [file topol.top, line 37]: No such moleculetype CL I do not understand how I can rectify the problem. Can someone help?
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