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?
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:39:51 CST