VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Thu Oct 29 2015 - 07:59:31 CDT

Tristan,

My focus has been on QM packages that are free for academic use, so I haven’t looked into Terachem particularly closely. As I’ve stated elsewhere on this list, ffTK has some fairly specific feature requirements, namely, the ability to used mixed coordinate sets (cartesian + z-matrix), performed reduced dimensional optimizations, to use redundant internal coordinates for a hessian calculation, and to perform relaxed PES dihedral scans. If those requirements are met, then it is possible. Since ffTK was developed organically (based on my needs at the time), it is non-trivial to switch out the QM read/write procs. It’s possible, and I’m working on it, but non-trivial.

Regards,
Christopher Mayne

On Oct 28, 2015, at 8:25 PM, Tristan Croll <tristan.croll_at_qut.edu.au<mailto:tristan.croll_at_qut.edu.au>> wrote:

Hi all,

Just looking for input on how difficult it would be to adapt the fftk to work with Terachem rather than Gaussian? At a naïve glance it looks like a relatively simple case of changing the QM input files and output parsers…

Thanks,

Tristan