[gmx-users] excluding electrostatic interactions
symashayak at gmail.com
Wed May 4 00:08:02 CEST 2011
yeah, it says PME cant be excluded using energy exclusion, so I am wondering
about any other way to exclude it?
On Tue, May 3, 2011 at 5:01 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> Sikandar Mashayak wrote:
>> 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?
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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