[gmx-users] energygrps long-range interaction

[Justin A. Lemkul]

Please make sure to keep the discussion on the gmx-users list.

gyorgy.hantal at fc.up.pt wrote:
> 
> Thank you very much for the reply.
> So I guess the same holds for all Ewald-like long-corrections, right?

Sounds right.

> But we don't have this problem with reaction field correction do we?
> 

Presumably, since the effect of the reaction field is uniform beyond rcoulomb. 
The problem with RF is the discontinuity present at the cutoff.

-Justin

> Gyorgy
> 
> 
> Citando "Justin A. Lemkul" <jalemkul at vt.edu>:
> 
>>
>>
>> gyorgy.hantal at fc.up.pt wrote:
>>>
>>> Dear Users,
>>>
>>> I'm wondering if it is possible to extract the long-range part of  
>>> the interactions of energy-groups. In the output I see only  
>>> short-range terms.
>>>
>>> I am interested in the total interaction energy of an energy group. 
>>>  I would guess that one should be able to get the long-range part of  
>>> the interactions somehow... Or am I wrong?
>>>
>>
>> In the case of PME, there is no simple solution.  This has been
>> discussed a number of times in the list archive.  Some potential
>> solutions have been presented about how one might potentially separate
>> group contributions, but the usefulness of this information is
>> debatable.
>>
>> -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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> 
> 
> 
> 

-- 
========================================

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

========================================