VMD-L Mailing List

From: #YEO JINGJIE# (JYEO1_at_e.ntu.edu.sg)
Date: Mon Sep 09 2019 - 02:17:54 CDT

Dear VMD and FFTK developers,

I was very excited to test out FFTK's capabilities with ORCA 4.2.0 and NAMD 2.13, however I encountered some errors which I couldn't resolve. I've successfully used previous versions of FFTK with Gaussian, so I had some experience with FFTK.

Firstly, when trying to optimise the bonds and angles, after loading the necessary inputs and pressing "Guess", I get the following message:
Reading internal coordinates from 'Initial Parameters'.
No 'Initial Parameters' section found!
No cartesian coordinates given in Z-matrix.
Reading 'Input Orientation'.

I couldn't pin down where exactly this "Initial Parameters" section was supposed to be. In any case, once I press the "Run Optimization" button, I get the next error:
can't use empty string as operand of "-"
can't use empty string as operand of "-"
    while executing
"expr { $baCurVal-[lindex $entry 2 1] }"
    (procedure "::ForceFieldToolKit::BondAngleOpt::optBondsAngles" line 102)
    invoked from within
"$function $p0list"
    (procedure "construct_initial_simplex" line 22)
    invoked from within
"construct_initial_simplex [lindex $args 0] $scale"
    (procedure "::Optimize::Opt0::handle" line 91)
    invoked from within
"$opt initsimplex $baInitial $scale"
    (procedure "::ForceFieldToolKit::BondAngleOpt::optimize" line 322)
    invoked from within
"::ForceFieldToolKit::BondAngleOpt::optimize"
    (procedure "::ForceFieldToolKit::gui::baoptRunOpt" line 40)
    invoked from within
"::ForceFieldToolKit::gui::baoptRunOpt"
    invoked from within
".fftk_gui.hlf.nb.bondangleopt.runOpt invoke "
    invoked from within
".fftk_gui.hlf.nb.bondangleopt.runOpt instate {pressed !disabled} { .fftk_gui.hlf.nb.bondangleopt.runOpt state !pressed; .fftk_gui.hlf.nb.bondangleopt..."
    (command bound to event)

Please let me know how I can debug this issue, thank you!

Best Regards,
JJ

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