Matt W mattwa... at gmail.com
Fri Mar 31 08:41:03 UTC 2017

I spotted some notes about implementing UFF in a MC code


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



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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170331/bb41854d/attachment.htm>

More information about the CP2K-user mailing list