[gmx-users] SR coulomb and LR Coulomb
Hector Martinez-Seara Monne
hseara at netscape.net
Thu Mar 30 15:04:37 CEST 2006
now is clear
lindahl at sbc.su.se wrote:
> 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.
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