[gmx-users] Re: v-rescale

[Ladasky]

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:

http://gromacs.5086.n6.nabble.com/Re-Water-molecules-cannot-be-settled-why-td4999302.html;cid=1348087067061-71#a5001121

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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