This is the warning from Grompp. The GROMOS force fields have been parameterized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off. When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density, might differ from the intended values. Check if molecules in your system are affected by such issues before proceeding. Further information may be available at https://redmine.gromacs.org/issues/2884.
On Tue, Feb 18, 2020 at 5:19 PM Berk Hess <g...@hotmail.com> wrote: > If the GROMOS force-field would clearly not be compatible with GROMACS, we > would have removed it from the GROMACS distribution. > There are two issues here, which both stem from the fact that the GROMOS > force-field has been parametrized with a simulation setup that, for good > reasons, can not be reproduced in GROMACS. One is that certain properties, > such a densities of liquids can be off by a small amount. The other is that > certain people in the GROMOS community have claimed that the GROMOS > force-field is used incorrectly in GROMACS. Note that other people in > GROMOS community seem to think differently. I do not want to go into that > discussion here. But to avoid users blaming GROMACS, we have added a > warning in grompp. > > /Berk > > ________________________________ > From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se < > gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Bratin > Kumar Das <177cy500.bra...@nitk.edu.in> > Sent: Tuesday, February 18, 2020 7:31 AM > To: gmx-us...@gromacs.org <gmx-us...@gromacs.org>; myun...@pknu.ac.kr < > myun...@pknu.ac.kr> > Subject: Re: [gmx-users] Is Gromos force fields not recommended? > > It is not like that...gromos is not compatible with gromacs... decission > need to be taken depending on what system you want to simulate and what you > are expecting from the simulation. > On Tue 18 Feb, 2020, 6:27 AM Myunggi Yi, <myun...@pukyong.ac.kr> wrote: > > > Dear users, > > > > As the same as the title, > > > > Are Gromos force fields not recommended in Gromacs? > > -- > > 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. > -- > 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.
