[gmx-users] electrostatic interaction

Justin A. Lemkul jalemkul at vt.edu
Tue Nov 16 03:14:55 CET 2010

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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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