[gmx-users] RE: Coul-LR in PME and in Reaction Field

[pascal.baillod at epfl.ch]

Thank you very much, Berk!

1) That only leaves one unanswered point, that seems logical but of which I
would like to be certain of.. Is there any accessible term in the reaction field
implementation accounting for long-range electrostatic interaction due to the
environnement dielectric? Or is this contribution simply added to Coul-SR?

2) Last, I have a situation that I cannot understand, comparing RF and PME for a
100 residue protein in a water cubic box of roughly 70*70*70A. Comparing
contributions of energy groups (g_energy), I obtain:

-Reaction field: |coul-SR prot-prot| > |coul-SR prot-other| 
-PME:            |coul-SR prot-prot| < |coul-SR prot-other| (the opposite)
(with "||" for absolute values)

Would that be because of the long-range electrostatic contribution (with the
environnement dielectric), added to coul-SR as I suggest in 1)?

Thank you very much for your help!

Pascal



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Pascal Baillod (PhD student) 
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Swiss Federal Institute of Technology EPFL	        Tel: +41-(0)21-693-0322
Institute of Chemical Sciences and Engineering ,	Fax: +41-(0)21-693-0320
Laboratory of Computational Chemistry and Biochemistry	pascal.baillod at epfl.ch
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