Hi, For position restraints there is an mdp option refcoord_scaling that sets how the reference positions are affected by pressure scaling.
Berk > Date: Thu, 16 Sep 2010 21:15:38 -0400 > From: jalem...@vt.edu > To: gmx-users@gromacs.org > Subject: Re: [gmx-users] about NPT run > > > > zhongjin wrote: > > Hi, > > I want to run a NPT run,could I put some groups into position > > restraint, or make them frozened ? > > I find it is OK in NVT ensemble. But I am not sure whether it is proper. > > Frozen groups cannot have their coordinates scaled by pressure coupling. I > believe this can lead to spurious contributions to the virial and pressure, > so > it is generally recommended that NPT not be combined with frozen groups. > > -Justin > > > Thanks! > > Zhongjin He > > > > > > > > > > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
