[gmx-users] ligand topology error
jalemkul at vt.edu
Fri Feb 1 17:11:24 CET 2013
On 2/1/13 9:37 AM, az kalsom wrote:
> whenever, i Submit the molecule to ATB (
> 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 A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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