Thanks Erik,
now is clear
[EMAIL PROTECTED] wrote:
Hi,
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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