AMBER Archive (2001)

Subject: equilibriating LES

From: Eoin Galligan (paxeg_at_nottingham.ac.uk)
Date: Thu Jul 19 2001 - 05:27:55 CDT

Hi
I am using LES on a protein-drug system. I am having problems with equilibrating it. The output from the equilibriation notes that the NPAIR has exceeded the max. I am using gradual warming and the belly method - are these compatible with LES?
Any help gratefully received - Regards, E.Galligan