Re: [AMBER] constant pressure simulation

From: David A Case <>
Date: Fri, 5 Jul 2013 22:44:25 -0400

On Fri, Jul 05, 2013, kirtana S wrote:
> 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,
> &end
> Here in constant pressure run the box expands , decrease in density. Is it
> possible to have experimental density of methanol.

Sorry, I was wrong before: dielc is *not* ignored, and using it will destroy
the force field (by dividing all electrostatic interactions by 33.)

The manual does indicate when (and when not) to set this variable. That said,
Amber often gives you enough rope to hang yourself. It may help to note that
only the variables in boldface in the manual need to be considered for most


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Received on Fri Jul 05 2013 - 20:00:02 PDT
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