[gmx-users] hybrid or Hamiltonian REMD in gromacs

[Mu Yuguang (Dr)]

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