[gmx-users] energy terms

David spoel at xray.bmc.uu.se
Mon May 12 19:05:01 CEST 2003

On Mon, 2003-05-12 at 18:15, quantix1 at gmx.de wrote:
> Hi folks,
> I wonder what the energy terms 'Dis. Rest.' and 'D. R. Viol. (nm)' exactly
> stand for. Both contribute to the potential energy, but why are there two
> terms.
They are for distance restraints (NMR refinement). When you don't have
those restraints the therms are zero. When you do refinement the energy
term should be counted but not the violations (however they should be
minimized too).

> Uwe
Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
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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