[CP2K:8888] Re: UFF in CP2K

Anton S. Lytvynenko tenebrosu... at gmail.com
Fri Mar 31 11:22:11 UTC 2017

Dear Matt,

thanks for your suggestion, I have been studying this document together
with the original paper by Rappe et al, it clarified a lot.



On 31.03.17 11:41, Matt W wrote:
> 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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