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<p>Dear Matt,</p>
<p>thanks for your suggestion, I have been studying this document
together with the original paper by Rappe et al, it clarified a
lot.</p>
<p>Yours,</p>
<p>Anton.<br>
</p>
<br>
<div class="moz-cite-prefix">On 31.03.17 11:41, Matt W wrote:<br>
</div>
<blockquote
cite="mid:920f7c2d-7acc-45...@googlegroups.com"
type="cite">
<div dir="ltr">I spotted some notes about implementing UFF in a MC
code
<div><br>
</div>
<div><a class="moz-txt-link-freetext" href="http://towhee.sourceforge.net/forcefields/uff.html">http://towhee.sourceforge.net/forcefields/uff.html</a></div>
<div><br>
</div>
<div>that might be useful, and maybe some there are some usable
parameter files in the source too.</div>
<div><br>
</div>
<div>HTH,</div>
<div><br>
</div>
<div>Matt<br>
<br>
On Thursday, March 30, 2017 at 2:05:54 PM UTC+1, Anton S.
Lytvynenko wrote:
<blockquote class="gmail_quote" style="margin: 0;margin-left:
0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">
<div dir="ltr">Dear developers and users,
<div><br>
</div>
<div>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:</div>
<div><br>
</div>
<div>1. In principle, no huge rewriting is needed to
implement UFF?</div>
<div>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"?</div>
<div><br>
</div>
<div>or I miss some significant difficulties?</div>
<div><br>
</div>
<div>I am not a great software developer but I'd try if
this task doesn't require major efforts.</div>
<div><br>
</div>
<div>Thanks in advance.</div>
</div>
</blockquote>
</div>
</div>
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