Hi, On Mon, Jan 13, 2020 at 3:36 PM Christos Deligkaris <deligka...@gmail.com> wrote:
> dear all, > > I installed gromacs 2020 and I now get the following message during > equilibration: > > NOTE 1 [file nvt.mdp]: > > Removing center of mass motion in the presence of position > restraints might cause artifacts > > I do not recall seeing this with gromacs 2018. In which cases are > artifacts created? Is it now recommended to not remove the center of > mass motion during equilibration? > > It is recommended not to have position restrain and remove of center of mass at the same moment. That is also the case of the equilibration phase. That may cause artifact depending on the system and the condition you are simulating. Best regards Alessandra > Best wishes, > > Christos Deligkaris, PhD > -- > 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. > -- 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.
