From: Jed Pitera <>
Date: Thu 22 Jun 2000 10:47:45 +0200 (MET DST)

Craig --

        The IMCEW flag is an un-tested option that allows a CMC/MD
calculation to be carried out in conjunction with PME electrostatics.
Normally (IMCEW=0) the pairwise energies (delta V) used for the MC
acceptance test are collected every step as part of the normal energy
calculation, and any long-range electrostatic contribution is ignored.
When you set IMCEW=1, the MC trial moves are made based on the _total_
system energy, including long-range electrostatics. This requires an
extra PME calculation for each trial move attempt.

Jed Pitera, PhD
van Gunsteren Group
ETH Zurich, CH

On Thu, 15 Jun 2000, Craig Marhefka wrote:

> There seems to be a flag for the &cmcmd namelist that has been left out of
> the manual. IMCEW is a flag that is set in a number of the tests but isn't
> described in the manual.
> What does the IMCEW flag set?
> Thanks
> Craig A. Marhefka
> Department of Pharmaceutical Sciences
> University of Tennessee
> 847 Monroe Ave. Suite 327
> Memphis, TN 38163
> e-mail:
> Lab: (901)448-7814
> Office: (901)448-7530
> Fax: (901)448-6828
> ___________________________________________
> "The mind is not a vessel to be filled,
> but a fire to be lighted"
> Author Unknown
> ___________________________________________
Received on Thu Jun 22 2000 - 01:47:45 PDT
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