[gmx-users] Calculate heat capacity
David van der Spoel
spoel at xray.bmc.uu.se
Fri Mar 19 08:56:04 CET 2004
On Fri, 2004-03-19 at 06:59, Jia-Lin Lo wrote:
> 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
either of the two.
the problem is that you have an inhomogeneous system...
> ----- 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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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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