On 2/1/13 9:37 AM, az kalsom wrote:
hi,
whenever, i Submit the molecule to ATB (
http://compbio.biosci.uq.edu.au/atb/index.py)
FOR BUILDING THE TOPOLOGY OF LIGAND, IT SAYS
Your job that was submitted at 2013-02-01 00:56:07 (RNME = _NGD) had at
least one error. Specifically, the QM calculation failed. The most likely
cause is that either: (1) the geometry was inappropriate; (2) the number of
hydrogen atoms or the net charge was inappropriate
what should i do this to remove the error?
Please read my previous reply to this same question. This is not the
appropriate forum for such questions.
-Justin
--
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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