VMD-L Mailing List

From: Andrej Tekel (nio9998_at_gmail.com)
Date: Sun Apr 12 2020 - 03:32:05 CDT

Hello,
I am optimizing parameters for two ligands. During parametrization of
dihedrals for one of them, I am getting this error after clicking optimize
in Opt. torsions section of fftk.
can't read "kList": no such variable
    while executing
"list $kList $boundsList"
    (procedure "::ForceFieldToolKit::DihOpt::pardata2klist" line 24)
    invoked from within.........
After I checked debugging log of fftk, I found out that although input
section seems fine( the same as in one that worked) until the end of QM
load data section. After that there is " Dihedral definitions to be
        constrained and optimized" section, which is empty.
The only difference between two ligands I am aware of, is that dihedrals
for the working one were loaded automatically, from read from par button.
Read from par did not work for the second one, so I added them manually. I
checked whether angles are properly by loading log files as a trajectory
and simply observing what bonds are rotating and indeed these are also good
so I really dont know what I am missing. Thank you for any kind of help.
Andrej Tekel