[gmx-users] just being sure about energies from .edr files

David van der Spoel spoel at xray.bmc.uu.se
Fri Apr 26 23:25:45 CEST 2002

On Fri, 26 Apr 2002, David L. Bostick wrote:

>When using g_energy to extract energies from a .edr file, the the energies,
>system dipole, lengths, etc.. stick to the unit conventions outlined in the
>beginning of the paper manual?  I just want to be sure.  i.e.

No I'm afraid not.

>Energy => kJ/mol
>Pressure => kJ/mol/nm^3   bar
> pV                       kJ/mol
>Length => nm
>Dipole Moment => e*nm     debye
>Temp                      K

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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