ParseFEP error with FEP in segments at different lambda schedule

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Sun Apr 08 2018 - 08:46:35 CDT

Hello:
I carried out FEP for Unbound ligand in water along two segments, as
follows:

frwd-01
0.00 0.20 0.05 $numSteps

frwd-02
0.20 1.00 0.10 $numSteps

back-01
1.00 0.80 -0.05 $numSteps

back-02
0.80 0.00 -0.10 $numSteps

concatenating the results as follows:
frwd-01.fepout > frwd.fepout
frwd-02.fepout >> frwd.fepout

back-01.fepout > back.fepout
back-02.fepout >> back.fepout

ParseFEP with SOS estimator gave error:

> domain error: argument not in valid range
> domain error: argument not in valid range
> while executing
> "expr {$mean/$nfepdata}"
> (procedure "::ParseFEP::analysis_normal_result" line 5)
> invoked from within
> "::ParseFEP::analysis_normal_result $window $fororback $nfepdata $fepdata"
> (procedure "::ParseFEP::normal_parse_log" line 39)
> invoked from within
> "::ParseFEP::normal_parse_log $::ParseFEP::fepbofile backward "
> (procedure "namdparse" line 36)
> invoked from within
> "namdparse"
> (in namespace inscope "::ParseFEP" script line 16)
> invoked from within
> "::namespace inscope ::ParseFEP {
>
> if { [string length $::ParseFEP::fepofile] < 1 && [string length
> $::ParseFEP::fepdwfile] < 1} {
> ..."
> invoked from within
> ".parseFEP.runbutton invoke"
> ("uplevel" body line 1)
> invoked from within
> "uplevel #0 [list $w invoke]"
> (procedure "tk::ButtonUp" line 22)
> invoked from within
> "tk::ButtonUp .parseFEP.runbutton"
> (command bound to event)
>

ParseFEP with BAR gave no error, but only partial output and no graphics.

If I understand, the lambda schedule that I choose is incorrect for the
plugin.

 Previously I carried out successfully the same FEP along four sectors,
with same /\lambda throughout. Now, in view of heavy FEP with the complex
ligand-protein, I wanted to use tight /\lambda for the steep regions only,
apparently with a wrong protocol.

Thanks for advice

francesco pietra

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