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that: (a) I am modifying GROMACS 4.5.1, so I am some months out of date,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.
http://devicerandom.org
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