[gmx-users] electrostatic interaction

[Justin A. Lemkul]

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

-- 
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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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