vmd-l: ParseFEP output errors

From: Christian Jorgensen (christian.jorgensen_at_merton.ox.ac.uk)
Date: Mon Apr 11 2011 - 11:27:08 CDT

Hi all,

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


This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:56:57 CST