[gmx-users] Units

David spoel at xray.bmc.uu.se
Sun Dec 8 13:31:21 CET 2002


On Sun, 2002-12-08 at 13:40, alexander yakovenko wrote:
> Hi all,
> 
> What units are the energy constants stored in ffgmx.rtp for bonds, angles, impropers and torsions?
> I mean is it for example KDj/mol*m*m or Kcal/mol*m*m or something else?s for bonds ? 
> 
kJ, but from the strange numbers you can guess that it once was kcal
(divide by 4.184)

> Alexander Yakovenko
> Institute of Molecular Biology & Genetic of NAS of Ukraine
> 03143
> acad.Zabolotnogo str. 150
> Kiev
> Ukraine
> ______________________________________________
> E-mail: yakovenko_a at ukr.net
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-- 
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://xray.bmc.uu.se/~spoel
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