[AMBER-Developers] Amber10 mm_pbsa bugfix suggestion

From: MengJuei Hsieh <mengjueh.uci.edu>
Date: Fri, 13 Nov 2009 15:25:23 -0800

(Forgive me if you've seen this before, my email setting was messed up so
that many mails went into some kind of /dev/null)

Hi,

We have found a workaround of a bug in mm_pbsa of amber10. This bug was
reported by Gianluca Degliesposti to amber mailing list: PB's ECAVITY
term would have been scaled twice if MS was set to 0. Following the hint
in the GB part of the mm_pbsa script, the surface tension should be
set to 1.0.

This patch has been tested in the original amber10+bugfix1-25. (Note:
test case 04_MMPBSA_Nmode/ras_raf_II_wt_statistics.out.dif failure is
expected.)

Best,
-- 
Mengjuei Hsieh, Molecular Biology & Biochem, Univ. of California Irvine.



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Received on Fri Nov 13 2009 - 15:30:03 PST
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