From: Christian Jorgensen (christian.jorgensen_at_merton.ox.ac.uk)
Date: Mon Apr 11 2011 - 11:27:08 CDT
I have bidirectional FEP output files for simulations on a system that our group is confident has converged.
We have run this system over 50 windows at 200 ps/window.
I) When I analyse just the forward output file I get the following errors:
"Error: can't read "index_now": no such variable"
II) When analysing the simulation bidirectionally, I get
ParseFEP: Parsing data into 4 XmGrace sheets
ParseFEP: Free-energy time series
ParseFEP: Compute probability distributions
ParseFEP: Display summary
ParseFEP: all calculation is finished.
However, my probability distribution plots
are still completely empty, contrary to what
the output says.
My files can be found (all correctly labeled)
My question: Does this have to do with errors
in the script parsefep.tcl? I have tried many
different things with the plugin but I keep gettings
different kinds of errors.
in forward, thanks
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