[gmx-users] ligand topology
jalemkul at vt.edu
Thu Jan 31 17:03:11 CET 2013
On 1/31/13 9:51 AM, az kalsom wrote:
> i have docked the compund with protein and selected the best protein-ligand
> conformation for simulations,
> but when i generate the topolgy for ligand by
> Automated Topology Builder (ATB) and Repository , job is killed every tym.
> error message is 1) geometry was inappropriate; (2) the number of hydrogen
> atoms or the net charge was inappropriate...
> what should i do to remove this ?
There's clearly something wrong with your input, but since (1) we don't know
what it is, (2) we don't know what you're doing, and (3) this forum isn't about
ATB, it's pretty hard to help.
Refer to the FAQ (http://compbio.biosci.uq.edu.au/atb/index.py?tab=faq_tab) and
seek help from whatever resources ATB provides.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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