Subject: Assessing Langevin Dynamics Calculations

From: Tim Mitchell-1 <[email-masked]>
Date: 20 Jun 94 18:18:35 ES

I've been running some Langevin Dynamics calculatios on the active site region 
on an enzyme.

To tidy the results up (for publication), I would like to analyse my 
trajectories to get some 
feel as to the "quality" and stability of the calculations.  

Since the simulation is coupled to a heat bath, looking at the drift in 
temperature to estimate 
the stability of the calulation is a bit pointless.

Any ideas ??  I'll summarise any to the nets.

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