On 22/09/2011 1:22 AM, Marcelino Arciniega Castro wrote:
Hi everybody,
I have a small question. I read somewhere that for a better performance on
coupling the Temperature of a system is better do it by dividing the system in
groups, let say protein and solvent, and coupling them to the same target
temperature. Is it remaining true for other integrator than md, e.g. sd.
I don't know about SD, but conventional advice about T coupling may well
be out of date. Do check out the GROMACS manual section, and
particularly its reference 33.
Mark
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