[gmx-users] Potential Energy Units
spoel at xray.bmc.uu.se
Thu Jun 24 19:14:34 CEST 2004
On Thu, 2004-06-24 at 18:58, Farshid Mostowfi wrote:
> Hello Gromacs Users,
> I'm having difficulty understanding the unit of potential energy calculated
> by g_energy. First I thought It must be KJ/mol as stated in the manual but as
> I see in my simulations it depends on the number of molecules in the
> simulation box so it probably can't be "/mol".
If you have a homogeneous system (e.g. pure water) you can divide by the
number of molecules.
> Please help me out.
> Thanks in advance for your cooperations.
> Ph.D Student
> Mech. Eng.
> University of Alberta
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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://xray.bmc.uu.se/~spoel
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