Welcome :) It is absolutely useful. On Mon, Mar 28, 2011 at 2:32 AM, Adam Herbst <ad...@cornell.edu> 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 modifying GROMACS 4.5.1, so I am some months out of date, and (b) my code is 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 > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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