VMD-L Mailing List

From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Fri Oct 20 2017 - 16:54:15 CDT

Can you elaborate a bit? Is it all the angles or just some of them, and if so, which ones?

I don’t think there’s any way to do it with cartesian coordinates based on our method of fitting (or at least I never seriously considered it).

Best,
JC

> On Oct 20, 2017, at 12:50 PM, Nikolaos Galanakis <ng1807_at_nyu.edu> wrote:
>
> 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