Re: [AMBER] confusions about some thermodynamic properties

From: case <>
Date: Mon, 18 Jul 2011 22:40:49 -0400

On Tue, Jul 19, 2011, zhouhaibin2008.ok wrote:
> I simulated the thermodynamic properties of 612 TIP3P water model.

Please don't post the same question multiple times.

It may well be that there are no water gurus on the list who know the
answer to your questions off the top of their head, so you are really
asking someone do to a fair amount of work in order to reply.

You would increase the chances that someone would try to help by
indicating why you are "confused". Since it is pretty trivial to type
"isobaric heat capacity tip3p" (etc) into Google, you can pretty readily
compare your values with those in the literature, and get a good sense of
whether they are "reasonable". I probably don't understand your real
question, however, but you would need to make it clearer.


> &cntrl
> imin=0,irest=1,ntx=7,
> ntb=2,pres0=1.0,ntp=1,taup=2.0,
> cut=10.0,ntr=0,ntc=2,ntf=2,
> tempi=300.0,temp0=300.0,
> ntt=3,gamma_ln=4.0,
> nstlim=1000000,dt=0.002,
> ntpr=100,ntwx=100,ntwr=1000
> /
> I have calculated some properties :the Isobaric heat capacity is
> 18.24(kcal/mol), the Isothermal compressibility is 93(10^-6/atm), the
> thermal expansion coefficient is 81(10^-5/k). It is these three results
> that confused me. Please tell me are they reasonable?

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Received on Mon Jul 18 2011 - 20:00:03 PDT
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