[gmx-users] fix COM

[Mark Abraham]

Or probably on a centre of mass virtual site.

Mark

On Sun, 21 Feb 2016 21:27 Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 2/20/16 10:44 PM, Ming Tang wrote:
> > Dear Gromacs experts,
> >
> > Is there a approach to fix the centre of mass of a group of atoms only
> without fixing all of the atoms during a stretching process?
> >
>
> No, but you can approximate such behavior using a flat-bottom position
> restraint
> on judiciously chosen atoms.
>
> -Justin
>
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
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> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
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