On 1/31/13 9:51 AM, az kalsom wrote:
hi
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
--
========================================
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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