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obconformer

bossarom

Hello Guys just got a second question.


Thought maybe you can answer them both together


If I use obconformer to generate a new conformation of my Ligand:


obconformer 250 100 <inputfile> 1> <outputfile> 2> log.txt


it shows me that the best of the 250 randomly generatet conformation has an energy at somewhere about 3.5 kcal/mol but after the minimization of this conformation the energy converges at about 68.2 kcal/mol.


How is this possible? I think the minimization Step should lead to e deeper Energy than to a almot 20times higher one ?


Thanks a lot


Roman


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Re: obconformer

Geoff Hutchison
it shows me that the best of the 250 randomly generatet conformation has an energy at somewhere about 3.5 kcal/mol but after the minimization of this conformation the energy converges at about 68.2 kcal/mol.

I think you really need to provide us with the molecule before we can help you further.

-Geoff


------------------------------------------------------------------------------
What NetFlow Analyzer can do for you? Monitors network bandwidth and traffic
patterns at an interface-level. Reveals which users, apps, and protocols are
consuming the most bandwidth. Provides multi-vendor support for NetFlow,
J-Flow, sFlow and other flows. Make informed decisions using capacity planning
reports.http://sdm.link/zohodev2dev
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