problem to analyze the output of FEP file using vmd plugin

From: sudipta (sudipta.mml_at_gmail.com)
Date: Mon Jan 30 2012 - 15:58:41 CST

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Hi everyone,

I want to perform FEP calculations using NAMD. Therefore, I have finished
my calculation according to tutorial and want to estimate the error of free
energy (BAR estimator) by using the parsefep plugin of VMD (v 1.9).
However, during this analysis, I am getting an error constantly and I
cannot resolve it. I put the error message below.

Error: domain error: argument not in valid range.

I have divided the whole path as

runFEP 0.0 0.0001 0.000001 $numSteps
runFEP 0.0001 0.001 0.00001 $numSteps
runFEP 0.001 0.01 0.0001 $numSteps
runFEP 0.01 0.99 0.001 $numSteps
runFEP 0.99 0.999 0.0001 $numSteps
runFEP 0.999 0.9999 0.00001 $numSteps
runFEP 0.9999 1.0 0.000001 $numSteps

for forward direction and

runFEP 1.0 0.9999 -0.000001 $numSteps
runFEP 0.9999 0.999 -0.00001 $numSteps
runFEP 0.999 0.99 -0.0001 $numSteps
runFEP 0.99 0.01 -0.001 $numSteps
runFEP 0.01 0.001 -0.0001 $numSteps
runFEP 0.001 0.0001 -0.00001 $numSteps
runFEP 0.0001 0.0 -0.000001 $numSteps

for backward direction
I have choosen the numSteps as 1500 and alcheuilsteps as 500

Can anyone highlight in this regard.

Thanks
Sudipta

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