Hi all, I want to add CS ions to my system by genion but it seems impossible when go through the EM.
The molecule section in my top file is: Protein_chain_A 1 Protein_chain_B 1 POPC 238 SOL 20406 NA 681 CL 702 CS 19 The commands to neutralize and adding CsCl are as follow: Adding ions: #grompp -f ions.mdp -c system_solv.gro -p topol.top -o ions.tpr #genion -s ions.tpr -o system_solv_ions.gro -p topol.top -conc 1 -neutral Adding 19 pairs of CsCl: #grompp -f ions.mdp -c system_solv_ions.gro -p topol.top -o ions_CsCl.tpr #genion -s ions_CsCl.tpr -o system_solv_ions_CsCl.gro -p topol.top -pname CS -np 19 -nname CL -nn 19 EM: And fatal error as I get is: #grompp -f minim.mdp -c system_solv_ions_CsCl.gro -p topol.top -o minim.tpr Fatal error: No such moleculetype CS But I see the CS ion in residuetypes.dat which exist in my directory : CS Ion So what's the reason? If it is related to the version of applied GROMACS? I am working with 4.5.5 GROMACS and CHARMM 36 FF. Thanks. Would you give me any suggestions? Sincerely, Shima -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
