From: oguz gurbulak (gurbulakoguz_at_yahoo.com)
Date: Thu Jan 19 2012 - 03:51:42 CST
Thanks for the reply. How can I increase the Langevin piston's mass in the configuration file ? I couldn't find any keyword in conf file to do it ?
Thanks for your help.
From: Boyang Wang <pkuwangboyang_at_gmail.com>
To: oguz gurbulak <gurbulakoguz_at_yahoo.com>
Sent: Thursday, January 19, 2012 10:16 AM
Subject: Re: namd-l: question about NPT
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:
>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. Isthis problem indicates that the
force field I use is not appropriate for my system ? or Isthisa problemcaused
bythe langevin parameters ?
>whythe system did not reach the target pressure value? Could
you please share your thoughts about this problem ?
Boyang Wang, Ph.D.
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