Dear David, Recently we have developed hybrid or Hamiltonian REMD method by modifying gromacs source code. If interested see our two JCP papers.
If you, developers of GROMACS, are interested in including such method in new version of gromacs release. I am very pleased to share the idea here: In REMD module we let gromacs to load other programs, such as tinker or Delphi to calculate the energies. These energies, instead of total energies of the system, are input to REMD to calculate the exchange probabilities. URL: http://link.aip.org/link/?JCP/127/084119 URL: http://link.aip.org/link/?JCP/128/175105 Regards Yuguang Assist. Prof. Dr. Yuguang Mu School of Biological Sciences 60 Nanyang Drive Nanyang Technological Uiversity Singapore Tel: +65-63162885 email:ygmuATntu.edu.sg http://www.sbs.ntu.edu.sg/Staff/YGMu/index.php _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
