Hi Pascal,
Hard to describe in words - you can find all the equations and some
graphs in chapter 4 in the manual.
Cheers,
Erik
On Mar 30, 2006, at 6:05 PM, [EMAIL PROTECTED] wrote:
Hi,
Thank you very much, Erik and Hector, for the explanation on
Coulomb SR and LR
terms (copy here below). Just to get the correct picture:
1) How fast will coul_SR decrease from r=0 to r=rcoulomb? What kind
of decrease
function do we have there?
2) Dose coul_LR slowly increase in that interval, compensating the
coul_SR decrease?
3) How do things work with Generalized Reaction Field for long range
electrostatics? Is there a gradual decrease of coul_SR as in 1),
with a gradual
increase of the reaction field term, or a discontinuous switch?
Thank you very much!
Pascal
On Mar 30, 2006, at 1:41 PM, Hector Martinez-Seara Monne wrote:
Dear Gromacs users,
I have what maybe is a silly question. I'm Using PME to perform my
calculations in bilayers and I have a set rcoulomb=1.0. What is the
SR coulomb and LR Coulomb energy in the log file? Can I say that LR
is the coulomb energy contribution of PME and SR is coulomb energy
contribution due to coulomb pairs interactions inside rcoulomb?
Almost - SR is the direct space coulomb interaction. This is not the
same as the full interaction inside the cutoff, since the PME
algorithm gradually switches off direct space interaction from r=0 to
the cutoff, and treats the rest in reciprocal space.
Cheers,
Erik
**********************************************************************
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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
[EMAIL PROTECTED]
Room BCH 4121, Avenue Forel, http://
lcbcpc21.epfl.ch
CH-1015 Lausanne
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