Hi,gmx-users, I'm following Kerrigan's "GROMACS Tutorial for Drug-Enzyme Complex", but encounter with some problems（my GMX version is 4.0）. firstly, after "genion -s trp_b4ion.tpr -o trp_b4em.gro -nname Cl -nn 9" command, I add "Cl 9" at the end of "trp.top" file, and the following "grompp" command will always fail,complaining "No such moleculetype Cl",for "GROMOS96",only "CL- 9" work here.After correct this error, I go on through this tutorial and come with a second problem........ Just after energy minimization, I type "grompp -f em.mdp -c trp_b4ion.gro -p trp.top -o trp_b4ion.tpr", the program indicates:"Group Cl not found in indexfile". I change the "Cl" in the line "tc_grps=protein sol IN4 Cl" of "pr.mdp" file to "CL" or "CL-",but neither can fix this problem. would any kind spirit help? Thanks in advance.
Yuan SHANG -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
