VMD-L Mailing List
From: Tristan Croll (tristan.croll_at_qut.edu.au)
Date: Thu Oct 29 2015 - 18:42:53 CDT
Thanks for the info. I'll see what I can find out. If it can be done, the potential speed-up looks very attractive right now.
From: Mayne, Christopher G <cmayne2_at_illinois.edu>
Sent: Thursday, 29 October 2015 10:59 PM
To: Tristan Croll
Subject: Re: vmd-l: fftk using Terachem?
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--_000_BY1PR0101MB1174C4BB38645FC345C86048DD200BY1PR0101MB1174_--