Hello, I have run a MD for a protein-ligand complex, using the NPT ensemble and PME. I know that one should not use LIE in a MD that uses PME, because of the long-range energy term. But, if I build a new tpr file using coulombtype = shift instead of PME, and I use mdout -rerun to generate new energy files, using the old trajectory files, but the new rules for energetic evaluation, ¿can I use that energy files for LIE?. Best regards. Lucio Montero
-- 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
