Welcome :)<br>It is absolutely useful. <br><br><div class="gmail_quote">On Mon, Mar 28, 2011 at 2:32 AM, Adam Herbst <span dir="ltr"><<a href="mailto:adh38@cornell.edu">adh38@cornell.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hi all,<div>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 The problem is that: (a) I am modifying GROMACS 4.5.1, so I am some months out of date, and (b) my code is probably not to spec.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,</div>
<div><br></div><font color="#888888"><div>Adam Herbst</div>
</font><br>--<br>
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