VMD-L Mailing List

From: Minh Ho (minhho_at_umass.edu)
Date: Fri Oct 02 2020 - 18:29:40 CDT

Hi all,

I am new to using FFTK and ORCA to parameterize a small molecule. I am
following the screencast FFTK tutorial at:
http://www.ks.uiuc.edu/Research/fftk/. I am experiencing some errors at
step "charge 2" after calculating water interactions (charge 1). The errors
is as follows:

atomselect set: 0 data items doesn't match 1 selected atoms.
atomselect set: 0 data items doesn't match 1 selected atoms.
    while executing
"$temp set x [lindex [lindex $molCoords $i] 0]"
    (procedure "::ForceFieldToolKit::ChargeOpt::optimize" line 191)
    invoked from within
"::ForceFieldToolKit::ChargeOpt::optimize"
    (procedure "::ForceFieldToolKit::gui::coptRunOpt" line 55)
    invoked from within
"::ForceFieldToolKit::gui::coptRunOpt "
    invoked from within
".fftk_gui.hlf.nb.chargeopt.runOpt invoke "
    invoked from within
".fftk_gui.hlf.nb.chargeopt.runOpt instate {pressed !disabled} {
.fftk_gui.hlf.nb.chargeopt.runOpt state !pressed;
.fftk_gui.hlf.nb.chargeopt.runOpt in..."
    (command bound to event)

I have attached the link to a zip file including all inputs necessary to
reach the charge opt. step using FFTK here:
https://drive.google.com/file/d/1uOyUriIJN7i1KiXo2Xs9nTPgC6w5ztyV/view?usp=sharing

Anyone's help + explanation would be greatly appreciated.

Sincerely,
Minh

P.S. I am using VMD-1.9.4a43 and ORCA 4.0.1.2 

-- 
*Minh Ho*
BS Biochemistry, Class of 2021
Department of Biochemistry and Molecular Biology
University of Massachusetts Amherst