NBFix command to apply Lorentz-Berthelot mixing rules

From: Joshua D. Moore (jdmoore_at_unity.ncsu.edu)
Date: Sun Aug 21 2005 - 14:45:59 CDT


I have recently discovered in the NAMD 1.5 manual a description of the
'NBFix' command where the Lenard Jones mixed parameters can be applied
explicitly. I am using OPLS, which uses the geometric combining rule for
both sigma and epsilon. However, I thought that between unlike atoms I
might want to apply the Lorentz-Berthelot mixing rules.

Can the 'NBFix' command still be used in NAMD to explicitly state the
sigma,ij, and epsilon,ij (and modified 1-4 interactions as well)? If so,
does anyone have an example input for this? Does it go in the
configuration file or in the parameter file?


Joshua Moore

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