Re: [AMBER] constant pressure simulation

From: Jason Swails <>
Date: Sat, 6 Jul 2013 00:07:13 -0400

On Fri, Jul 5, 2013 at 10:21 PM, kirtana S <> wrote:

> Dear Amber Users,
> I perform a constant volume run and then do constant pressure , I forgot to
> send the script related to constant pressure run
> &cntrl
> imin=0, ntx=5,
> irest=1, ntxo=1,tempi=300.0,
> ntf=2, ntc=2,cut=10.0,
> ntpr=1000, ntwx=1000, ntwe=1000,
> nstlim=5000000,tautp=2, temp0=300.0,
> dt=0.002, nscm=100,taup=2,pres0=1,
> igb=0,ntb=2,ntp=2,dielc=33,
> ntt=1,

Another comment here. Do you have a non-isotropic system? What shape is
your periodic cell? If you are using a truncated octahedron, the
non-isotropic pressure scaling does not work correctly to my knowledge.
 Most often, the "ntp" value should be set to 1, not 2. Examples where you
want non-isotropic scaling include non-isotropic systems like membranes.

Try changing ntp to 1 and see if that fixes your problems.


Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
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Received on Fri Jul 05 2013 - 21:30:02 PDT
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