Anton S. Lytvynenko tenebrosu... at gmail.com
Thu Mar 30 13:05:54 UTC 2017

Dear developers and users,

as far as I can see CP2K is not able to provide MM calculations with UFF 
forcefield in FIST module. However, it would be nice to have it for a lot 
of things. I tried to learn the forcefield-related options and code. Am I 
right that:

1. In principle, no huge rewriting is needed to implement UFF?
2. CP2K lacks specific bend, torsion and improper function forms that 
should be added to "mol_force.F" file together with the appropriate 
keywords in "input_cp2k_mm.F"?

or I miss some significant difficulties?

I am not a great software developer but I'd try if this task doesn't 
require major efforts.

Thanks in advance.
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