[CP2K-user] [CP2K:8888] Re: UFF in CP2K

[Mauro Sgroi]

Dear all,
sorry for resuming this old post.
I'm searching in the documentation but I'm a bit confused.
Is UFF implemented in the current version of CP2K?

Thanks a lot and best regards,
Mauro Sgroi.

Il giorno venerdì 31 marzo 2017 alle 13:22:17 UTC+2 Anton S. Lytvynenko ha 
scritto:

> 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.
>
> Yours,
>
> Anton.
>
> 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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