[gmx-users] query about coul-SR

[Saumyak Mukherjee]

Thanks for your reply Alex.



‌

On 23 February 2018 at 02:01, Alex <nedomacho at gmail.com> wrote:

> No, this is the particle-particle cutoff portion in the particle-particle
> + particle-mesh scheme. Unless the size of your entire protein is smaller
> than rcoulomb.
>
> Alex
>
>
> On 2/22/2018 1:07 PM, Saumyak Mukherjee wrote:
>
>> Dear Users,
>>
>> In the output of gmx energy, coul-SR means short range Coulomb
>> interactions. So if I have coul-SR for a protein, does it give the total
>> self-interaction energy (Coulomb) of the protein?
>>
>> Any help is much appreciated.
>>
>> Thanks & regards,
>>
>> *Saumyak Mukherjee*
>>
>> Senior Research Fellow,
>> Prof. Biman Bagchi's Lab,
>> Solid State and Structural Chemistry Unit,
>> Indian Institute of Science,
>> Bangalore - 560012,
>> Karnataka, India.
>>
>>
>>
>>
>>
>> ‌
>>
>
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-- 
Thanks & regards,

*Saumyak Mukherjee*

Senior Research Fellow,
Prof. Biman Bagchi's Lab,
Solid State and Structural Chemistry Unit,
Indian Institute of Science,
Bangalore - 560012,
Karnataka, India.