[gmx-users] position restrained energy minimization

[David van der Spoel]

Jayant James Jayasundar wrote:
> Hello gmx-users!
> 1. Is it possible to perform position restrained energy minimisation?
Of course.

> 2.  If so what are the parameter that I need to incorporate in the 
> em.mdp file. By just changing the
> define  =  -DFLEX_SPC in the em.mdp to
make that
define = -DFLEXIBLE -DPOSRES
> define  = -DPOSRES  will it mean that I am now entering into position 
> restrained energy minimisation?

check the output log file if there is an energy term for Pos. Rest.


> Thanks
> Jayant
> 
> Jayasundar Jayant James
> Postdoc,
> Department of Veterinary and Comparative Anatomy, Pharmacology 
> and Physiology(VCAPP), Washington state university, Pullman 
> 99164-6520, USA.
> http://www.chick.com/reading/tracts/0001/0001_01.asp
> Phone office:335-5937, Cell:1-509-432-5790
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-- 
David.
________________________________________________________________________
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://folding.bmc.uu.se
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