[gmx-users] Pull code
m21.tang at qut.edu.au
Thu Apr 23 02:32:10 CEST 2015
I tried this code plus freeze all of the atoms in the group needed to stay in place, and it worked well.
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?
> >Not really. The constraint option keeps a rigid constraint between
> 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
> to it. If the desired separation is not occurring, >either a larger
> spring force constant or a faster pull rate is needed.
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