amber-developers: help with 1-4 EEL calculations

From: Guanglei Cui <>
Date: Sun, 11 Sep 2005 16:55:05 -0700

Hi, all

I need some help with understanding how the 1-4 EEL calculation is done
in amber8. I want to increase the scee for certain atom pairs, otherwise
MD crashes. In the subroutine ephi in ene.f, the comment says "for ewald
calcs, 1-4 interactions are done in get_14_cg() or get_14_dipole()."
What does the rest of the ephi() do? It looks to me it does some 1-4 EEL
calculations. For PME, is the 1-4 EEL calculation done exclusively in

Thanks in advance.


Received on Wed Apr 05 2006 - 23:49:53 PDT
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