LJ correction in NAMD2.7b3

From: Thomas C. Bishop (bishop_at_tulane.edu)
Date: Thu Aug 12 2010 - 14:05:04 CDT

Dear NAMD 2.7b3,

I see you now have a LJCorrection option.
As stated in the documentation (see below)
this corrects only the _reported_ vdw energy.
Does this option alter the dynamics in any way?


LJcorrection Apply long-range corrections to the system energy and virial to
account for neglected vdW forces?
Acceptable Values: yes or no
Default Value: no
Description: Apply an analytical correction to the reported vdW energy and
virial that is equal to the amount lost due to switching and cutoff of the LJ
potential. The correction will use the average of vdW parameters for all
particles in the system and assume a constant, homogeneous distribution of
particles beyond the switching distance. See [40] for details (the equations
used in the NAMD implementation are slightly different due to the use of a
different switching function). Periodic boundary conditions are required to
make use of tail corrections. LJcorrection as implemented is inconsistent with
   Thomas C. Bishop
    Tel: 504-862-3370
    Fax: 504-862-8392

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