AMBER Archive (2006)

Subject: AMBER: Mass wieghted Covariance Matrix

From: Daniel Oehme (oehmes4_at_gmail.com)
Date: Wed Apr 12 2006 - 02:16:32 CDT

Dear AMBER Community,

A quick question about Entropy analysis with ptraj. When calculating a
mass weighted covariance matrix the following is output to the ptraj
output file.

  7> MATRIX: Calculating mass weighted covar matrix by atom using no
mass weighting

Why would mass weighted covariance matrix be calculated without mass
weighting? I have seen this in a few other postings where people have
been doing entropy calculations so I know it is not just an isolated
incident.

Daniel Oehme
PhD Student, La Trobe University
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu