[gmx-users] Re: v-rescale

Ladasky blind.watchmaker at yahoo.com
Thu Sep 20 01:24:27 CEST 2012

Dear Sara,

I just had a problem with my simulations that I traced to the use of the
V-rescale temperature algorithm.  Here is my recent post:


V-rescale may be appropriate in certain simulations, but it is apparently
NOT appropriate when used with Berendsen pressure coupling during the
initial equilibration.  I don't know if that is related to your problem, but
it's something that I just discovered the hard way.

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