[AMBER] Simulations without PME

From: Tom Kurtzman <simpleliquid.gmail.com>
Date: Mon, 5 Aug 2019 15:45:49 -0400

Is it currently possible to run simulations without using particle mesh
ewald at all? (using full pairwise calculations of electrostatic
energies?). With no long range corrections whatsoever?

The Amber Manual suggests setting the PME cutoff very high. I'm not an
expert in PME but If I set the PME cutoff to 999 angstroms as there will be
short range contributions to the energy from reciprocal space spart from
low k. Is this correct?

Also, is it possible to print out in Amber the different PME contributions?
(real space)



Tom Kurtzman, Ph.D.
Associate Professor
Department of Chemistry
Lehman College, CUNY
250 Bedford Park Blvd. West
Bronx, New York 10468
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Received on Mon Aug 05 2019 - 13:00:03 PDT
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