[gmx-users] Pull code

[Ming Tang]

Try constraint method. It works .

Sent from my Huawei Mobile

Alex <nedomacho at gmail.com> wrote:

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.tang at 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-bounces at maillist.sys.kth.se [mailto:
> gromacs.org_gmx-users-bounces at 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
> >
> >
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