[gmx-users] Pull code

Ming Tang m21.tang at qut.edu.au
Thu Apr 23 02:32:10 CEST 2015

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?



> >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-request at gromacs.org.

More information about the gromacs.org_gmx-users mailing list