> > Dear Justin, > I reeditted my .top and .gro files for drug-complex simulation. Now after
"grompp -f em.mdp -c _b4ion.gro -p .top -o _b4ion.tpr" command, the following messages appear and the procedure ends with no .tpr output: Ignoring obsolete mdp entry 'title' Ignoring obsolete mdp entry 'cpp' Back Off! I just backed up mdout.mdp to ./#mdout.mdp.4# checking input for internal consistency... processing topology... Opening library file /opt/bio/gromacs/share/gromacs/top/ffG43a1.itp Opening library file /opt/bio/gromacs/share/gromacs/top/ffG43a1nb.itp Opening library file /opt/bio/gromacs/share/gromacs/top/ffG43a1bon.itp Opening library file /opt/bio/gromacs/share/gromacs/top/ff_dum.itp Segmentation fault I checked my _b4ion.gro and the SOL added .top file. The formattings seemed normal to me. ff_dum.itp file also had no problem. What can be the reason? p.s. I've simulated the protein successfully with GROMOS96 forcefield on Gromacs 4.0.5 and need to compare that with the complex results so I'm just using the .mdp files and all the parameters applied in the free protein simulation. Thanks for your previous responce, Sarah -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
