VMD-L Mailing List

From: Prof. Eddie (eackad_at_siue.edu)
Date: Wed Feb 03 2021 - 10:29:56 CST

Hi all,
I wanted to try and optimize progesterone (for use and to learn more about
parameterization) using fftk so I started by using the charmmgui ligand
reader on progesterone and then used the pdb and psf to start fftk. The
problem is once I get to the Opt. Charg. it gives the error: domain error:
argument not in a valid range for the ComputerIntE line 47 (and the formula
looks like the vdW formula). I notice when I put in the charmmgui generated
psd/pdb and all the parameter files (toppar/par_all36* ) fftk comes up
empty for the VDW/LJ parameters. The existing and analogy prm files don't
have anything in them for vdw. Is there some missing step I need to do
since it doesn't find any missing vdw/LJ?
Thanks,
Eddie 

-- 
_________________________________________________________
Edward Ackad, Ph.D <https://urldefense.com/v3/__http://www.siue.edu/*7Eeackad__;JQ!!DZ3fjg!v6F9N0dL5QDuW3JgtRi4AMWrPMH0uHhPYI32wku80GV0r6GMtVdwMVlfpC8Xq_lehQ$ >
Associate Professor of Physics
Computational Nanophotonics
Southern Illinois University Edwardsville
(618) 650-2390