Subject: evaluation residence time of water

From: Andrea Bernini <[email-masked]>
Date: Tue, 14 May 2002 16:33:05 +0200

Dear CCLers,

I'm interested in evaluating the residence time of water molecules on
protein surface through nanosecond-scale MD. While evaluating the RMSD of
each water molecule along the dynamics trajectory is straightforward,  I've
not found any software implementing the statistical functions needed to
evaluate residence times. Is anyone aware of a program capable of such
evaluation or of an algorithm easy to be implemented?

Thanks in advance, Andrea.

______________________________________________

Andrea Bernini, D. Phil.
Molecular Biology Dept.
University of Siena
Via Fiorentina 1, 53100 Siena, Italy