Hi, Are you equilibrating?
Mark On Sun, Feb 11, 2018, 16:34 <kordza...@aut.ac.ir> wrote: > Hi all > > I 'm doing umbrella sampling, I 've selected initial configuration > , in NPT step I have this error > > WARNING 1 [file npt_umbrella.mdp]: > You are generating velocities so I am assuming you are equilibrating a > system. You are using Parrinello-Rahman pressure coupling, but this can > be unstable for equilibration. If your system crashes, try equilibrating > first with Berendsen pressure coupling. If you are not equilibrating the > system, you can probably ignore this warning. > > can I ignore this warning? > > Any suggestion will be appreciated > > Regards > > Azadeh > > -- > This email was Anti Virus checked by Security Gateway. > -- > 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.
