[gmx-users] Exchange interval in REMD

Michael Shirts mrshirts at gmail.com
Thu Jan 26 19:58:43 CET 2012

> It also depends whether or not you use constant pressure, in which case it
> makes sense to increase the time to long enough to let the volume relax.
> I still do not understand why people do NVT REMD, because it makes all but
> one replica have a pressure that is not the ambient pressure.

If all you care about is speedup at a single temperature, then this
fact doesn't really matter all that much.

Note that if you have an incorrect barostat (for example, Berendsen),
then NPT REMD is likely to produce some very bad artifacts.

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