Graphical model builder for CP2K.

[agilemolecule]

Dear Oliver,

There is no button "build ff parameters". There is a button "Assign FF
types". It switches the force field, but does not create new ones. No
automatic generation of force fields. The program only provides some
comfort. For example, for the definition of PDC it generates an input
file for CP2K, runs the calculations and the extracted charge from the
output file. Develop a force field you have to yourself. This is a non-
trivial task.
CP2K provides procedures for it, and Ascalaph - graphical interface
and builders.

Best wishes,
Alexey

On Jul 29, 8:27 am, obo <bo... at matcalc.de> wrote:
> I have tested your program.
> There are only a small variety of options for cp2k. But when I edit
> the cp2k Input File, it works correct.
> My biggest problem is to determine Force Field parameters from these
> data. When I click on "build ff parameters" it happens nothing.
> The program only change the last*** files in the force field folder.
> Can you help me??
> thanks
> Oliver
>
> www.matcalc.de