<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:arial,helvetica,sans-serif;font-size:12pt"><div>Well, the algorithm as it is can do simple moves (rigid body or bond stretching, bond angle/dihedral angle bending) on NVT and NPT. For the last couple of months I've been working on the implementation of concerted moves in order to simulate peptides. I've been implementing the concerted angle approach of Ulmschneider & Jorgensen (JCP 2003) and trying to make the algorithm satisfy detailed balance, with no luck yet. Some time ago someone contacted me interested in implementing GCMC, but I never heard from him again.<br><br>cheers,<br>Andre. <br></div><div style="font-family: arial,helvetica,sans-serif; font-size: 12pt;"><br><div style="font-family: arial,helvetica,sans-serif; font-size: 10pt;"><br>2010/9/27 André Assunção S. T. Ribeiro <<a ymailto="mailto:aastr@yahoo.com.br"
href="mailto:aastr@yahoo.com.br">aastr@yahoo.com.br</a>>:<br>> Yes, I've been working on it. Feel free to contact me if you want to discuss<br>> the status of the implementation or want to cooperate.<br><br>I would be interested in the status here, and would be willing to help<br>the effort as I can. I've done some work with established monte carlo<br>integrators, enabling the use of modern all-atom forcefields such that<br>things like chirality inversion in proteins, cold fusion, etc., are<br>properly treated. Though, I have little experience with the Gromacs<br>source (especially v. 4).<br><br>All the best,<br>Anthony<br>--<br>gmx-developers mailing list<br><a ymailto="mailto:gmx-developers@gromacs.org" href="mailto:gmx-developers@gromacs.org">gmx-developers@gromacs.org</a><br><a href="http://lists.gromacs.org/mailman/listinfo/gmx-developers" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-developers</a><br>Please don't post
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