[gmx-users] energygrps long-range interaction
Justin A. Lemkul
jalemkul at vt.edu
Fri Jul 1 20:39:43 CEST 2011
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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?
> 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.
> 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
>> 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
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Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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