[gmx-users] excluding electrostatic interactions

Justin A. Lemkul jalemkul at vt.edu
Wed May 4 00:01:52 CEST 2011

Sikandar Mashayak wrote:
> Hi
> I want to compute only the non-bonded ( LJ + EL) interactions between 
> Protein and Solvent and exclude non-bonded interactions between Protein 
> Protein & SOL SOL. 
> But energy exclusion group does not necessarily exclude the non-bonded 
> electrostatic interactions while using PME option for coulombtype. 
> So I am just wondering if I were to compute electrostatic interactions 
> between just Protein SOL with PME, how can I do that?

Hasn't this already been answered?



> thanks
> sikandar


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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