Heating and belly are both compatible with LES.
It is hard to say exactly what may be wrong without more
info- can you send me your output file?
You may need to just recompile AMBER with increased
array dimensions.
Carlos
----- Original Message -----
From: Eoin Galligan <paxeg_at_nottingham.ac.uk>
To: <amber_at_heimdal.compchem.ucsf.edu>
Sent: Thursday, July 19, 2001 6:27 AM
Subject: equilibriating LES
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
Received on Thu Jul 19 2001 - 04:22:54 PDT
