On 2/12/20 6:20 AM, Gonzalez Fernandez, Cristina wrote:
Dear Gromacs users, I'm trying to perform a protein-lipid complex simulation. While the interaction between these molecules seems reasonable, the protein Root Mean Square Deviation is too high, and I don't know how to stabilice it. Could you recommend me any simulation trick to stabilize the protein and improve the simulation?
If only such a magic wand existed that made our unexpected outcomes turn into something we want :)
If a simulation does not reproduce known behavior, something is wrong with the model, its preparation, the force field parameters, simulation is too short, etc.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Assistant Professor Office: 301 Fralin Hall Lab: 303 Engel Hall Virginia Tech Department of Biochemistry 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.thelemkullab.com ================================================== -- 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.
