Bug advisory: RMSD and ABF

From: Jerome Henin (jhenin_at_cmm.chem.upenn.edu)
Date: Mon Jun 08 2009 - 17:55:10 CDT

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Dear users of the collective variables module:

We have found a bug in the current code. The calculation of the
Jacobian term for the RMSD colvar component is (slightly) incorrect.
This only affects ABF calculations using this component.

The versions of NAMD affected are 2.7b1 and current CVS.
A fix is implemented, and will be pushed into the public CVS shortly.

I'll take the occasion to remind you that this code is still beta. You
are advised to be on the lookout for possible errors, and report any
unexpected behavior to this list.

Thanks,
Jerome

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