UFF in CP2K

[Anton S. Lytvynenko]

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.

[hut...@chem.uzh.ch]

Hi

yes, this should be rather straightforward.

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp...@googlegroups.com wrote: -----To: cp2k <cp...@googlegroups.com>
From: "Anton S. Lytvynenko"
Sent by: cp...@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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[Matt W]

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

[Anton S. Lytvynenko]

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.

--

[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.

[Anton S. Lytvynenko]

Dear Mauro Sgroi,

21.12.20 01:33, Mauro Sgroi пише:

> sorry for resuming this old post.

> Is UFF implemented in the current version of CP2K?

It's a shame to tell but I actually did not manage to dive into that
development so far -- obviously, simply due to a number of other things
I had to be involved in. Neither I've heard about any other efforts in
that regard.

So, AFAIK, it is not. Despite it still would be nice.

Yours,

Anton

[Mauro Sgroi]

Dear Anton,

thanks for the reply.

Yes it would be very convenient to have UFF. Maybe just for pre-optimize complex structures produced with packages like packmol.

Best regards,

Mauro.

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