> Dear gromacs users, > > > > I am running MD for a protein with 212 amino acid residues. > > When I run grompp (grompp -f pn_md.mdp -c pn_md.pdb -r pn_md.pdb -p pn.top > - > o pn_md.tpr ) for the final product MD, I receive the following error > message. > > I properly included sol and ion in the temperature control part of > pn_md.mdp. > > If I include ¡°define = -DPORRES¡± in pn_md.mdp, both grompp and mdrun > work > fine. > > The topolofy file pn.top worked well in the previous steps (em.mdp and > pr.mdp). > > Any suggestions would be appreciated.
Like I said last time in http://www.gromacs.org/pipermail/gmx-users/2007-January/025262.html, these symptoms are not being caused by your topology, it's the .mdp file that is wrong. Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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
