AMBER Archive (2009)

Subject: [AMBER] Thermodynamic Integration and belly

From: Ignacio J. General (ijgeneral_at_gmail.com)
Date: Wed Apr 08 2009 - 14:52:51 CDT

Dear Amber users:

I need to do a TI run with some fixed atoms. I know it's usually convenient
to use restrained instead of fixed atoms, but in my particular case that
won't be useful. The problem is that, according to the output file:
"ibelly cannot be used with icfe
 *** input error(s)"

So, ibelly=1 is not compatible with icfe=1.

>From questions of other Amber users I found that this incompatibility did
not exist in some previous version of sander. My question is: is there any
basic reason why ibelly and icfe shouldn't be used together? In other words,
and assuming it is simple enough, do you think that if I modify the code to
ignore this error things will work correctly?

Thanks,

Ignacio
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