VMD-L Mailing List

From: Nikolaos Galanakis (ng1807_at_nyu.edu)
Date: Fri Oct 20 2017 - 11:50:39 CDT

Hi!

I am trying to optimize dihedral force field parameters for a structure
using FFTK.
When I run the gaussian to scan for the dihedral angles with the
modredundant option I get an error (due to the modredundant geometry) so I
scan using cartesian geometry which is performed correctly. However, when I
try to run the optimization in FFTK using these gaussian log files I get
the error "can't read scanDihDef: no such variable".
Is there any way to make VMD read correctly the gaussian log files
resulting from dihedral scan with cartesian geometry otpion?

Many thanks for your time

Nikos