Hi gromacs users, I intend to do the following steps for protein ligand simulations (for linear interaction energy)
(1) Energy minimization (2) NVT equilibration (with restraints on protein and ligand) (3) NPT equilibration (with restraints on protein and ligand) (4) NPT production During NVT and NPT equilibration run can we use brendsen method in pcoupl and Parrinello -Rahman in production run? Will it yield correct results? Or should we use the same kind of pcoupl through equilibration and production? Thanks, Neha -- 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.
