[gmx-users] Pull code

[Ming Tang]

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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