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