[gmx-users] Calculate heat capacity

Jia-Lin Lo jllo at phy.ncu.edu.tw
Fri Mar 19 06:58:01 CET 2004

    As to the option -nmol, I would like to know where can I find this
number in my simulation.  ( top file or gro file ?) . Thanks


----- Original Message ----- 
From: "David" <spoel at xray.bmc.uu.se>
To: <gmx-users at gromacs.org>
Sent: Wednesday, March 17, 2004 2:49 PM
Subject: RE: [gmx-users] Calculate heat capacity

> On Wed, 2004-03-17 at 07:36, Ilya Chorny wrote:
> > I'm not sure what gromacs does to calc Cv. I get a different reult as
> > well.
> You have to give the number of molecules in order to get the energy per
> mole. Option -nmol IIRC.

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