[gmx-users] Using COM pulling and Enforced Rotations together

[Abhi Acharya]

Abhishek Acharya
Shasara Research Foundation

On Tue, Jan 6, 2015 at 3:57 PM, Carsten Kutzner <ckutzne at gwdg.de> wrote:

> Hi Abhishek Acharya,
>
> On 06 Jan 2015, at 11:06, Abhi Acharya <abhi117acharya at gmail.com> wrote:
>
> > Hello Gromacs users,
> >
> > I would like to use COM pulling and Enforced rotations simultaneously on
> a
> > single domain. Is it possible at all to do so?
> Yes, absolutely!
>
> > I tried to run an
> > simulation; it ran fine without errors, but analysis indicates COM
> pulling
> > may not have worked properly although the domain was rotated by the
> correct
> > angle. I used the following parameters.
> It does not work with all rotation potentials, only with
> the pivot-free and the translation-invariant ones. Here,
> the position of the rotational reference group is relative to
> the COM of the rotation group, in the other cases, it is
> fixed in space.
>
> > ; ENFORCED ROTATION
> > ; Enforced rotation: No or Yes
> > rotation                 = Yes
> > ; Rotation group name
> > rot_group0               = GD-C-alpha
> > ; Rotation potential. Can be iso, iso-pf, pm, pm-pf, rm, rm-pf, rm2,
> > rm2-pf, flex, flex-t, flex2, flex2-t
> > rot_type0                = flex
> Use flex-t instead, this should do the trick.
>
> What works with pulling: iso-pf, pm-pf, rm-pf, rm2-pf, flex-t, flex2-t
>
> Happy pulling!
>   Carsten
>
> Thank you. It working now.

Abhishek