AMBER Archive (2007)

Subject: RE: AMBER: thermodynamic integration

From: Cooper, Matthew (matthew_cooper_at_merck.com)
Date: Fri Nov 09 2007 - 08:32:52 CST

Hi,

I am using icfe=1 but the DV/DL values are not printed at any lambda
value, though the zero averages are printed at every lambda value.

I sent a previous message with whole input deck.

Matt

-----Original Message-----
From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf
Of Ilyas Yildirim
Sent: Thursday, November 08, 2007 5:42 PM
To: amber_at_scripps.edu
Subject: Re: AMBER: thermodynamic integration

It is not clear in your email on what your system is or what you want to
do. If you use icfe=1, analytically for lambda=1, dv/dl=0, which is not
printed in the .out files. If you use icfe=2, analytically for lambda=0
and lambda=1, dv/dl=0, which is not printed in the .out files.

I have systems where I am doing alchemical changes, and use icfe=2. For
clambda=0 and 1, dv/dl are always zero and are not printed out in the
.out
files. For any other lambda value, dv/dl is printed out in the .out
files.

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