Dear amber users;
I ran a replica exchange simulation and now I'm analyzing the results.
I'm looking at the mdinfo file to get the potential energy information,
but I notice that there is one less data point than the number of
structures in the trajectory file. By looking at the simulation time, I'm
guessing that it is the first trajectory point that was omitted. Oddly
enough, the difference in simulation time between consecutive mdinfo files
corresponds to 2 data points (which also happens to be the number of
points my mdin file yields). So, is it the first or last energy
calculation that is missin from the mdinfo file??
Thanks
-Sergio
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Received on Tue Mar 29 2005 - 03:53:00 PST
