VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Wed Apr 10 2013 - 13:14:50 CDT

As Axel noted, yes the ffTK source is available, and you are free to modify it. I will note that adapting ffTK to use GAMESS is non-trivial for a couple of reasons.

As for understanding the details of each step, we in large part follow the general workflow set out in Vanommeslaeghe, K. et al. J. Comput. Chem. 2010, 31, 671-690, coupled to our own scoring algorithms that allow us to automate the optimizations. There are few (important) exceptions to this, where we do things our own way. A comprehensive description of ffTK will be included in a manuscript that is in preparation.

Regards,
Christopher Mayne

On Apr 10, 2013, at 1:05 AM, Francesco Pietra wrote:

Hello:
May I ask whether the source code of the VMD plugin FFTK is freely available and it is allowed to adapt it to Gamess-US.

My request is also aimed to understand as certain steps are carried out, in order to publish numbers I understand in detail how they came out.

Thanks
francesco pietra