[gmx-users] Calculation of energy components for solute only

[David]

On Thu, 2003-06-19 at 19:24, Pratul K. Agarwal wrote:
> Hi,
> 
> May be this is a trivial question -- Is there a way to
> calculate the energy components for solute and solvent
> separately? My system is protein in water and I am
> interested in calculating the energy components of 
> protein only (without the water-water terms).
yes use energy groups see manual ch 3
> 
> Any input will be greatly appreciated.
> 
> Pratul
> 
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-- 
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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