[CP2K:8883] UFF in CP2K

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Mar 31 08:32:39 UTC 2017


yes, this should be rather straightforward.


Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: "Anton S. Lytvynenko" 
Sent by: cp... at googlegroups.com
Date: 03/30/2017 03:06PM
Subject: [CP2K:8883] UFF in CP2K

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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