[gmx-users] Re: v-rescale
blind.watchmaker at yahoo.com
Thu Sep 20 01:24:27 CEST 2012
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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