VMD-L Mailing List

From: SM Bargeen A Turzo (s.turzo_at_vikes.csuohio.edu)
Date: Mon Apr 23 2018 - 12:49:56 CDT

Hi vmd users,

I am trying to fit the esp charges on a molecule using Fftk toolkit(on my macOS) and I have set the RESP Path to resp2.4 executable. However I am getting the following error:

  Unit 6 Error on OPEN: /Users/smturzo/Desktop/Research/Choline/RESP_Cysteine/FFTK/mol_fftk/pdb/MOLFRAC/

  Unit 6 Error on OPEN: /Users/smturzo/Desktop/Research/Choline/RESP_Cysteine/FFTK/mol_fftk/pdb/MOLFRAC/
    while executing
"::exec /Users/smturzo/Desktop/Research/Choline/RESP_Cysteine/FFTK/mol_fftk/pdb/qwt/q4md-forcefieldtools-1.0/resp-2.4/resp -O -i /Users/smturzo/Desktop..."
    ("eval" body line 1)
    invoked from within
"eval ::exec [list $exec_path] [lrange $args 1 end]"
    (procedure "::ExecTool::exec" line 14)
    invoked from within
"::ExecTool::exec $respPath -O -i ${inputName}.in -o ${inputName}.out -p ${inputName}.pch -t ${inputName}.chg -q ${inputName}.qin -e ${inputName}.dat"
    (procedure "::ForceFieldToolKit::ChargeOpt::ESP::runESP" line 46)
    invoked from within
"::ForceFieldToolKit::ChargeOpt::ESP::runESP"
    invoked from within
".fftk_gui.hlf.nb.optESP.runESP.runESP invoke "
    invoked from within
".fftk_gui.hlf.nb.optESP.runESP.runESP instate {pressed !disabled} { .fftk_gui.hlf.nb.optESP.runESP.runESP state !pressed; .fftk_gui.hlf.nb.optESP.runE..."
    (command bound to event)