[gmx-users] Re: v-rescale
Peter C. Lai
pcl at uab.edu
Thu Sep 20 01:35:14 CEST 2012
I am not sure where the idea of using berendsen barostat with the v-rescale
thermostat for equilibration came from, however. Doesn't the typical
equilibration begin with v-rescale for temperature equilibration then
adding parinello-rahman barostat then switching to nose-hoover for production
runs (as nose-hoover chains result in the correct canonical distribution)?
On 2012-09-19 04:24:27PM -0700, Ladasky wrote:
> 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.
> View this message in context: http://gromacs.5086.n6.nabble.com/v-rescale-tp5001066p5001122.html
> Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
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Peter C. Lai | University of Alabama-Birmingham
Programmer/Analyst | KAUL 752A
Genetics, Div. of Research | 705 South 20th Street
pcl at uab.edu | Birmingham AL 35294-4461
(205) 690-0808 |
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