[gmx-users] Calculate heat capacity
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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