New collective variable: biolRel

From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Fri Apr 01 2011 - 09:01:53 CDT

Hi everyone,

We are pleased to announce the release of a long-awaited feature for
NAMD's collective variables module: biolRel, a variable that directly
measures the biological relevance of molecular conformations. The
expression is a combination of knowledge-based potentials developed by
the group of Prof. Durak at Lyssenko University in Saint Petersburg,
Russia.

The code should reach the public CVS repository tonight. Please
exercise caution when testing, as the approach is still considered
highly experimental. Still, it performed very well in our tests so
far.

As usual, feedback and suggestions should go to this mailing list.

Cheers,
Jerome

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