Hi Thomas,
On Fri, 31 Mar 2017 15:13:37 +0200
Thomas Evangelidis <tevang3.gmail.com> wrote:
> Is it possible to have coordinates in the restraint mask? For example
> I want to restrain all atoms that are within 8 Angstroms from a point
> in 3D space:
>
> restraintmask="! ( ( -13.5541 3.4173 15.1382 ) <: 8.0) )"
I think you would need to do this with an actual atom at those
coordinates (maybe even introduce a dummy atom if really necessary).
And this will be only static that is the mask would be only computed
once at the start of the simulations, so you would have to think what
you want to do in case of restarts.
Cheers,
Hannes.
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Received on Fri Mar 31 2017 - 07:00:02 PDT
