On Tue, Aug 27, 2013, HIMANSHU JOSHI wrote:
> *ERROR: Comparing atoms
> *
> *.......*
> *....*
> * This error may be due to faulty Connection atoms.*
> *
> *
> Finally xLeap is crashing with the following
>
> !FATAL ERROR----------------------------------------
> !FATAL: In file [chirality.c], line 142
> !FATAL: Message: Atom named S1 from CA did not match !
> !
> !ABORTING.
It would be great if you could provide a simple example of this problem.
This error is different than the much more common one where the atoms in
the library don't match the atoms in the input PDB file.
I agree that the antechamber procedure for generating modified amino acids
(using "capped" model compounds) can be very un-intuitive. This page may
help:
http://ambermd.org/antechamber/pro4.html
Alternatively, the R.E.D. site has a different approach, and Francois has been
very willing to help with particular problems.
...good luck...dac
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Received on Tue Aug 27 2013 - 06:30:03 PDT
