UFF in CP2K

Matt W mattwa... at gmail.com
Fri Mar 31 10:41:03 CEST 2017


I spotted some notes about implementing UFF in a MC code

http://towhee.sourceforge.net/forcefields/uff.html

that might be useful, and maybe some there are some usable parameter files 
in the source too.

HTH,

Matt

On Thursday, March 30, 2017 at 2:05:54 PM UTC+1, Anton S. Lytvynenko wrote:
>
> 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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