VMD-L Mailing List

From: Mckellan S Gonzales (msgonzales42_at_tntech.edu)
Date: Thu Aug 20 2020 - 11:49:03 CDT

Hello everybody,

I have encountered an error message while running an FEP analysis. I am using VMD v1.9.2. After I load my parameter and my FEP backwards and forwards trajectories. When I run the FEP parsing I get the following error message

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 392)
    invoked from within
"::ParseFEP::FEP_formula $file $file_entropy $window $mean_xi $fororback"
    (procedure "::ParseFEP::normal_parse_log" line 55)
    invoked from within
"::ParseFEP::normal_parse_log $::ParseFEP::fepbofile backward "
    (procedure "namdparse" line 158)
    invoked from within
"namdparse"
    (in namespace inscope "::ParseFEP" script line 16)
    invoked from within
"::namespace inscope ::ParseFEP {

if { [string length $::ParseFEP::fepofile] < 1 } {
tk_dialog .errmsg {NamdPlot Error} "No FEP (inward) logfile ..."
    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)

I am very new to VMD and any help would be appreciated.