[gmx-users] Is there still interest in rigid-body simulation?
adh38 at cornell.edu
Mon Mar 28 00:02:17 CEST 2011
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modifying GROMACS 4.5.1, so I am some months out of date, and (b) my code is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
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