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

Pratul K. Agarwal pagarwal at linus.ornl.gov
Thu Jun 19 19:32:00 CEST 2003


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).

Any input will be greatly appreciated.


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