From: Boyang Wang (pkuwangboyang_at_gmail.com)
Date: Thu Jan 19 2012 - 02:16:03 CST
pressure fluctuates a lot in NPT ensemble, because the volume fluctuates a
lot. If you would like smaller fluctuation of pressure, you can increase
the Langevin piston's mass in the configuration file.
On Wed, Jan 18, 2012 at 4:06 PM, oguz gurbulak <gurbulakoguz_at_yahoo.com>wrote:
> Dear All,
> I performed md simulations in NPT ensamble and got -1000 atm pressure
> value for the system. My aim is to find 1 atm pressure value instead of a
> negative pressure value. Is this problem indicates that the force field
> I use is not appropriate for my system ? or Is this a problem caused by the
> langevin parameters ?
> why the system did not reach the target pressure value? Could you please
> share your thoughts about this problem ?
> Kind regards.
-- Boyang Wang, Ph.D.
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