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

[Ignacio Fernández Galván]

From: Adam Herbst <adh38 at cornell.edu>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Mon, 28 March, 2011 0:02:17
Subject: [gmx-users] Is there still interest in rigid-body simulation?

> 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?

I would warmly welcome this feature! :)