[gmx-users] electrostatic interaction

[Mark Abraham]

On 17/11/2010 12:24 AM, nishap.patel at utoronto.ca wrote:
> 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.

Being all-atom or not has nothing to do with whether it is possible to 
impose charges of size zero in the topology.

Mark

>
> 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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>
>