That is not an option for me, all groups must exhibit full dynamics, so partial restraint seems like a decent option. It is my understanding that explicitly moving only one group is impossible in the new version. Is that the case?
Thanks, Alex On Wed, Apr 22, 2015 at 5:58 PM, Ming Tang <m21.t...@qut.edu.au> wrote: > Hi, Alex > > I tried this code plus freeze all of the atoms in the group needed to stay > in place, and it worked well. > -----Original Message----- > From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se [mailto: > gromacs.org_gmx-users-boun...@maillist.sys.kth.se] On Behalf Of Alex > Sent: Thursday, 23 April 2015 9:47 AM > To: Discussion list for GROMACS users > Subject: Re: [gmx-users] Pull code > > The CNT group is actually very strongly restrained, not the entire atomic > population, but the edges. So, from inspecting my code, everything looks > right? > > Thanks, > > Alex > > > > > >Not really. The constraint option keeps a rigid constraint between > > >the > > two groups. The "umbrella" keyword specifies a >harmonic potential, > > whose strength is tunable. Otherwise, the two methods are identical. > > > > >If one group needs to stay in place, it needs position restraints > > >applied > > to it. If the desired separation is not occurring, >either a larger > > spring force constant or a faster pull rate is needed. > > > > > >-Justin > > > > > -- > 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.