[AMBER-Developers] Monte Carlo barostat in sander

From: Jason Swails <jason.swails.gmail.com>
Date: Wed, 22 Jan 2014 12:20:43 -0500

Hi everyone,

I recall some interest at the developer's meeting for getting the Monte
Carlo barostat that was already in pmemd ported to sander. I've done this
and the MC barostat is now present in sander. It seems to work in both
serial and parallel. I've currently disabled it for PIMD, EVB, TI, and LES
because I'm not sure that it'll work with those combinations. If anybody
tests it and discovers that any of these combinations do work, please let
me know and it can be enabled.

Some advantages of the MC barostat over the Berendsen barostat is that the
MC barostat is theoretically rigorous (so quantities like the isothermal
compressibility that Berendsen gets wrong should come out correct) and the
MC barostat does not require the virial.

Let me know if you have any issues with it.


Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER-Developers mailing list
Received on Wed Jan 22 2014 - 09:30:02 PST
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