Dear all, I'd like to run a replica exchange, but instead of exchanging temperatures, I would like to exchange pressures. I know this does not help enhance sampling, but I would like to create several ensembles at different pressures and I want them to mix, as RE does. After preparing and equilibrating the system at each pressure, when I try to run RE, Gromacs complains that the systems are identical:
Fatal error: The properties of the 8 systems are all the same, there is nothing to exchange For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors They are not, ref-p and compressibility are different in each md.mdp. Is there a way to tell Gromacs that it should exchange pressures? Or is this simply not implemented? Thanks in advance, Ramon -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
