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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Received on Wed Apr 15 2009 - 01:09:29 PDT
