[EMAIL PROTECTED] wrote: > when I use the following command ,there always a error message.Can you > help me ? Thank you very much ! > > command: grompp -f em.mdp -c trp_b4em.gro -p trp.top -o trp_em.tpr > > > error message: > . > . > creating statusfile for 1 node... > Back Off! I just backed up mdout.mdp to ./#mdout.mdp.1# > checking input for internal consistency... > calling /usr/bin/cpp... > processing topology... > Generated 279 of the 1225 non-bonded parameter combinations > Excluding 3 bonded neighbours for Protein 1 > Excluding 3 bonded neighbours for IN4 1 > Excluding 2 bonded neighbours for SOL 4145 > Cleaning up temporary file gromppD2IkOr > ------------------------------------------------------- > Program grompp, VERSION 3.3 > Source code file: toppush.c, line: 1264 > Fatal error: > No such moleculetype Cl > -------------------------------------------------------
Your topology is specifying a molecule type that doesn't appear in your force field. Check that you've included "ions.itp" and that its contents match your topology as far as atom and molecule names go. Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.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
