VMD-L Mailing List

From: Laura Joana (laurajoanalopes_at_gmail.com)
Date: Thu Aug 03 2017 - 17:40:27 CDT

Dear all,

I'm using the force field toolkit plugin for vmd and I have a problem to
read a gaussian log file. I had issues with two of my scan torsion's
calculations with gaussian. I solved this by making the optimization in
cartesian coordinates (opt=cartesian). The problem now is that FFTK is not
capable to read my gaussian logs. This is because the file format is
different. The first variable he is not able to define is scanDihDef. Is
there a way to solve this ?
Best regards,

Laura