[gmx-developers] Fwd: [gmx-revision] check for rcoulomb=rlist with PME, Ewald and PPPM

Michael Shirts mrshirts at gmail.com
Tue Apr 4 17:40:22 CEST 2006

> grompp now check that rcoulomb is equal to rlist with PME, Ewald and PPPM.

I'm a little confused as to why this change was made.  Does this mean
that there will be an error printed if  rlist > rcoulomb?  In my
experience, it was impossible to get good energy conservation  unless
rlist > rcoulomb, and that a specific change was made a couple
versions ago to -change-  from the very grompp behavior described
before.  As I understand it, with rlist = rcoulomb, particles drift in
and out, and things that should get treated with short-range
interations aren't . . .

Michael Shirts
Research Fellow
Columbia University

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