[gmx-users] Is there still interest in rigid-body simulation?
lcbllcc at gmail.com
Thu Apr 7 23:46:37 CEST 2011
because some time ago I was involved in a rigid-body MD project, I am
interested to known if you are following a published or known method.
I do not know your rigid-body algorithm, however I would suggest you to take
care on rotations, because they are not a simple task.
> 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 modifying GROMACS 4.5.1, so I am some months out of date, and (b) my code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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