Subject: Correlation Functions in CHARMm

From: Greg Lakatos <[email-masked]>
Date: Thu, 11 Jan 2001 01:46:17 -0800 (PST)

Hello.

Would anyone know the best way to calculate force-momentum cross
correlation functions using CHARMm?  In particular, is there
a way to get CHARMm to produce a time series of the forces acting on each
atom during a dynamics run, and then calculating the correlation
function directly from this data?  What I would like to avoid is taking
the derivative of a velocity time series.

Thank you for the assistance.

- Greg Lakatos