[gmx-users] electrostatic interaction

[nishap.patel at utoronto.ca]

Hello,

     It doesn't contribute as such. I was using a different force  
field before OPLSAA and it was all atom so I could make the charges  
zero in the topology file, I wanted to do the same.

Quoting "Justin A. Lemkul" <jalemkul at vt.edu>:

>
>
> Mark Abraham wrote:
>> On 16/11/2010 7:14 AM, nishap.patel at utoronto.ca wrote:
>>> Hello,
>>>
>>>   I want to turn off electrostatic interactions between CH4 and   
>>> SOL in my system. I am using ffG53a6 forcefield for CH4 and spc   
>>> for my water model. CH4 is an united atom and so I can't make the   
>>> charges zero in the topology. Is there any other way I can turn   
>>> off electrostatic interactions?
>>>
>>> Thanks.
>>>
>>> -Nisha
>>>
>> Use an "energy group exclusion". See manual.
>>
>
> Is that even necessary?  Shouldn't a united-atom CH4 have a zero
> charge, anyway?  If so, does it contribute in any way to the Coulombic
> potential?
>
> -Justin
>
> -- 
> ========================================
>
> 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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