VMD-L Mailing List

From: Bernandie Jean (jeanb_at_duq.edu)
Date: Tue Feb 26 2013 - 12:11:13 CST

Hi,

I was hoping to get some advice regarding an error that occurs while attempting to use the "ParseFEP" plugin in VMD. I am using ParseFEP(v1.6) with VMD(v1.9.1) and all FEP calculations were done using NAMD(v2.9). The most recent error I've had to deal with states:

expected floating-point number but got ""
expected floating-point number but got ""
    while executing
"format "backward: %9.4f %9.4f %9.4f %9.4f " $lambda_dlambda $instant_fep_delta_a $::ParseFEP::fep_del..."
    (procedure "::ParseFEP::FEP_formula" line 390)
    invoked from within
"::ParseFEP::FEP_formula $file $file_entropy $file_lambda $window $mean_xi $fororback"
    (procedure "::ParseFEP::normal_parse_log" line 55)
    invoked from within
"::ParseFEP::normal_parse_log $::ParseFEP::fepbofile backward "
    (procedure "::ParseFEP::namdparse" line 158)
    invoked from within
"::ParseFEP::namdparse"
    (in namespace inscope "::ParseFEP" script line 22)
    invoked from within
"::namespace inscope ::ParseFEP {
##if {$::ParseFEP::fepbofile != ""} {set ::ParseFEP::sosindex 1 }

if { [string length $fepofile] < 1 } {
tk_dial..."
    invoked from within
".parseFEP.runbutton invoke"
    ("uplevel" body line 1)
    invoked from within
"uplevel #0 [list $w invoke]"
    (procedure "tk::ButtonUp" line 23)
    invoked from within
"tk::ButtonUp .parseFEP.runbutton"
    (command bound to event)

Temperature is set to 300, no Gram-Charlier order is being assigned, the "disp" option is toggled on along with the BAR-estimator. I have attached the forward output file and will send the backward output filewith hopes that someone could provide some insight as to how I can overcome this issue.

Thanks,
Bernandie