Force field parameter

[agilemolecule]

Dear Oliver,

I have extracted the parameters of force fields from ab initio
calculations. Unfortunately, this is not provided in the automatic
mode, but some functions are implemented already. Please look at the
program Ascalaph Quantum at site http://www.agilemolecule.com.
Basically it works by using PC GAMESS, but since version 1.3 CP2K also
supported.
The program will evolve in the direction of supporting the automatic
development of the  force fields.

Best wishes,
Alexey


On Jul 27, 11:06 am, obo <bo... at matcalc.de> wrote:
> Dear cp2k users,
> is there a possibility to determine force field parameters from an ab
> initio dft calculation.
> thanks
> Oliver
>
> www.matcalc.de