AMBER Archive (2009)

Subject: [AMBER] Thermodynamic Integration and belly

From: Ignacio J. General (ijgeneral_at_gmail.com)
Date: Mon Apr 13 2009 - 10:24:15 CDT

Dear Amber users:

Does anybody know why in the Amber code ibelly=1 (frozen atoms) and icfe=1
(thermodynamic integration) are incompatible?

The output of such an input says "ibelly cannot be used with icfe *** input
error(s)".

I changed the code to allow this combination of parameters to run and, so
far, I haven't seen anything strange, apart from the fact that you have to
be careful and patient to get to a well equilibrated system.

Thanks for any comments,

Ignacio
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