[gmx-users] TOP file question

Peter Eastman peastman at stanford.edu
Fri Mar 29 18:16:37 CET 2013


> Which version of the manual are you using?  I recall the discussion on [pairs_nb] being absent in an older version, but manual section 5.3.4 in version 4.6.1 has lots of discussion on [pairs_nb].

I was looking at the 4.5.3 manual.  I just downloaded the 4.6.1 manual, and I see it now discusses that option.  But here's what it says: "The normal pair interactions, intended for 1-4 interactions, have function type 1. Function type 2 and the [ pairs_nb ] are intended for free-energy simulations."  So that still leaves my question about Coulomb parameters, since function type 1 doesn't specify them.

Peter




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