FW: ABF error calculation

From: Valeria M. (hakubai_kou_at_hotmail.com)
Date: Fri Dec 11 2009 - 11:04:33 CST

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Dear NAMD Users :

I want to compute the error in ABF
calculations, as it is explained by Rodriguez et. al. I understand that
I need the instantaneous component of the force, but I don't know how
can I get it. I mean, I've already done the energy calculation, and I want
to get the instantaneous force, but I don't want to run the ABF
calculation again. Is it possible to get this information with a short
run?

Thanks in advance,

Valeria.
                                               
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• Next message: Francesco Pietra: "namd CG minimization error: unable to find angle parameters for nxg nxx nxg"
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• Maybe in reply to: Valeria M.: "ABF error calculation"
• Next in thread: BIN ZHANG: "Re: FW: ABF error calculation"
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• Reply: Jérôme Hénin: "Re: FW: ABF error calculation"
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