Hey :) I'd say a protein should be loosing structure at 700K. Can't even say the force field is wrong there, even though it hasn't been parameterized for such temperatures for certain. You'd have to check with experiments. Trying to do high-temperature simulations is fine. But trying to do high temperature simulations to get results that match a room/body temperature ensemble is completely bogus. If you aim to use this approach for enhanced sampling, you're in for some serious reparameterization. Part of the deal may indeed be adding long(er)-range distance restraints. However, the force constants to use will increase with temperature, and with very high temperatures the force constants may end up so high that they give rise to fast oscillations, which will require using a smaller time step.
Just my 2 cents... Tsjerk -- Tsjerk A. Wassenaar, Ph.D. post-doctoral researcher Molecular Dynamics Group * Groningen Institute for Biomolecular Research and Biotechnology * Zernike Institute for Advanced Materials University of Groningen The Netherlands -- 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
