VMD-L Mailing List

From: Foster, Clay A. (clayfoster_at_ou.edu)
Date: Thu Jul 31 2014 - 17:44:45 CDT

Greetings,

I am using v 1.8.1 of ParseFEP to analyze a bidirectional FEP experiment. The disp and BAR-estimator options are checked. I entered in both my .fepout files. Right after the BAR-estimator produces total free energy change and error values, I get an application error saying:

domain error: argument not in valid range
domain error: argument not in valid range
    while executing
"expr { int (( $elem2 - $min ) / $delta ) } "
    (procedure "::ParseFEP::fepdisp_unix" line 85)
    invoked from within
"::ParseFEP::fepdisp_unix"

No plots are generated.

Any ideas? Thanks!

Regards,
Clay