Hi Adam, 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. Good luck Luca
> 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 modifying GROMACS 4.5.1, so I am some months out of date, and (b) my code 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
