[AMBER] TI problem - Antechamber changes the atom order

From: FCUP <Sílvia>
Date: Tue, 15 Feb 2011 11:27:31 +0000

Hello AMBER forum!

I am trying to perform some TI calculations but i encounter a strange
problem:

when i am doing the transformation Benzothiophene-->Benzothiophene-5-ol,
occurs a mismatch error.
However this problem only occurs in Benzothiophene-->Benzothiophene-5-ol and
Benzothiophene-->Benzothiophene-7-ol, not appearing in
Benzothiophene-->Benzothiophene-2-ol, Benzothiophene-->Benzothiophene-4-ol
or Benzothiophene-->Benzothiophene-6-ol.
I checked the input files and found that Antechamber changes the atom order
in the alcool inpcrd files of the two first transformations... but i can't
understand why it happends only in this two cases.

Every input file was originated in the same way.

What could be the problem?

Thanks, already, for your help.
Slvia





-- 
Slvia Alexandra Pinto Martins
PhD student
Chemistry Department
Faculty of Sciences
University of Porto
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Received on Tue Feb 15 2011 - 03:30:03 PST
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