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

ms devicerandom at gmail.com
Mon Mar 28 22:06:19 CEST 2011

On 27/03/11 23:02, Adam Herbst 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 that: (a) I am modifying GROMACS 4.5.1, so I am some months out of date,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

I would love that!!

Massimo Sandal, Ph.D.

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