[gmx-developers] LJ calculation

[David]

On Thu, 2002-08-08 at 00:19, sadhna wrote:
> 
> 
> hi,
> 	I would like to calculate the energy terms (LJ. coul and
> potential) of a peptide molecule of approximately 30mer length
> directly, without doing energy minimisation or MD. My structures can have
> unusually high energy value, because i am doing automated mutation on
> specific sites of the peptide, to get an ideal rotamer combination at the
> chosen site.
that's easy enough, just do a 1 step EM
> 
> thanks
> 
> sincerely
> sadhna
> 
> 
> 
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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://zorn.bmc.uu.se/~spoel
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