[gmx-users] question about energy fluctuation

[Qiao Baofu]

>
> Thanks.



but the g_energy -nmol can only give the Bond,Angle data divided by the
nmol, for the Proper-Dih. LJ, Coulomb, Potential, Total-Energy, g_energy
-nmol 981 gives the same result as without -nmol 981, in which 981 is the
number of molecules.

I am using Gromacs 3.3.1.

You can divide by the number of molecules using g_energy -nmol.
> The reason GROMACS doesn't do it for you is that it is well defined only
> for monomolecular systems. The energy you get is hence kJ/mol system.
> Where system is your complete system, be it 125 argon atoms or a large
> biological complex.
>
>
> >
> > Mark
> > _______________________________________________
> > gmx-users mailing list    gmx-users at gromacs.org
> > http://www.gromacs.org/mailman/listinfo/gmx-users
> > Please don't post (un)subscribe requests to the list. Use the www
> > interface or send it to gmx-users-request at gromacs.org.
> > Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>
>
> --
> David.
> ________________________________________________________________________
> David van der Spoel, PhD, Assoc. 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://folding.bmc.uu.se
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>



-- 
Sincerely yours,
**********************************************
Baofu Qiao, PhD
Frankfurt Institute for Advanced Studies
Max-von-Laue-Str. 1
60438 Frankfurt am Main, Germany TEL:+49-69-7984-7529
**********************************************
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20061109/158c5aaa/attachment.html>