[gmx-users] Is there still interest in rigid-body simulation?

[mohsen ramezanpour]

Welcome :)
It is absolutely useful.

On Mon, Mar 28, 2011 at 2:32 AM, Adam Herbst <adh38 at cornell.edu> wrote:

> Hi all,
> I have seen a few posts on gmx-users indicating a desire to treat certain
> atom groups as rigid bodies in MD simulations.  I just started implementing
> this, and so far I have it working for translational forces (not rotation,
> though this should be simple to add), even when the group is split over
> multiple processors.  At the moment I have the rigid body groups specified
> as freeze groups in the mdp file, but there could be a separate option.
>  Would anyone else find this useful?  The problem is that: (a) I am
> modifying GROMACS 4.5.1, so I am some months out of date, and (b) my code is
> probably not to spec.  If it is worthwhile, I can restart from 4.5.4 (the
> code modifications are quite small) and make an effort to conform to coding
> standard.  Best,
>
> Adam Herbst
>
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