Xavier Periole wrote:
Dear Monika,
the setup of a REMD simulation is actually quite straightforward.
In the following I describe steps that would lead you to have a
REMD simulation running on a given system. The "success" of the
simulation will depend entirely on the problem you are addressing
and the criterion you judge it. Although REMD simulation are
helping in increasing sampling they do not provide the ultimate
answer. This should be kept in mind.
I've added a section on replica-exchange to
http://wiki.gromacs.org/index.php/Steps_to_Perform_a_Simulation which
people may wish to review.
Mark
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