[gmx-users] PME question

Hank deHaan hdh at helios.physics.uoguelph.ca
Wed Jun 12 10:55:57 CEST 2002


I would like to implement PME to take care of long range interactions
and am curious about a couple details

1) what is the relevance of rcoulomb if there really is no cut-off with
PME? and what must it equal rlist?

2) must the system be net-zero charge to use PME? if this is not a
requirement, how does gromacs avoid infinite terms from repeatedly summing
the excess charge?


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