VMD-L Mailing List

From: Elena Lilkova (elilkova_at_phys.uni-sofia.bg)
Date: Tue Feb 17 2015 - 07:46:06 CST

Dear FFTK experts,

I have a question regarding the Scan Torsions section of FFTK. I would
like to parameterize 14 diherdrals, that are all listed in my par file.
When I use the "Read from PAR" button on the "Dihedrals to Scan" panel and
load the par file, FFTK only lists 4 torsion angles. I do not understand
why this is.

When I use the file with the "Read from PAR" button on the "Dihedral
Parameter Settings" of the "Opt. Torsions" section, all 14 dihedrals are
listed correctly.

I added manually the missing ten dihedrals for optimization, but I was
wondering whether I am missing somthing here. I am supposed to generate
gaussian input files for each of the diherals be parameterized, right?
I am attaching my pdb, psf and par files.

Elena Lilkova

elilkova_at_phys.uni-sofia.bg

PhD student,
Atomic Physics Department,
Faculty of Physics,
University of Sofia "St. Kliment Ohridski"

5 James Bourchier Blvd.
1164 Sofia,
Bulgaria

  • chemical/x-pdb attachment: opt.pdb