hi all my friends i am studying protein-ligand complex by gromacs 4.6.3 i see followingText in gromacs site:
Berendsen is often the best algorithm for equilibration, because it is the most robust to the volume changes that might be expected during equilibration. However it does not generate the proper thermodynamic ensemble, so once the volume has stabilized, another method should be used to equilibrate into the right ensemble. can i use two NPT equilibration and can i use Berendsen andParrinello-Rahman for them? thanks for your help -- 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 [email protected].
