[gmx-users] excluding electrostatic interactions

[Sikandar Mashayak]

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:
>
>> 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?
>
> http://lists.gromacs.org/pipermail/gmx-users/2011-April/060594.html
>
> -Justin
>
>  thanks
>> sikandar
>>
>>
>>
> --
> ========================================
>
> 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
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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