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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Received on Fri Apr 10 2009 - 01:10:50 PDT
