[gmx-users] ligand topology error

[Justin Lemkul]

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

-- 
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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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