AMBER Archive (2004)

Subject: Re: AMBER: about FEP

From: david.evans_at_ulsop.ac.uk
Date: Tue Nov 02 2004 - 06:42:25 CST

Hi,

All that I needed to change in the sander input from a non-TI run is
to add the
icfe = 1, clambda = 0.5,
keywords. Non-zero DV/DL values then come out in the -o mdout file.
It seems you have added these keywords as well, so I'm not sure why
it doesn't work. I have not used Gibbs very much --- perhaps there is
some difference in the expected topology file information between
Gibbs and sander. Sorry not to be more help,

Dave
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