Dear all,<div>sorry for resuming this old post.</div><div>I'm searching in the documentation but I'm a bit confused.</div><div>Is UFF implemented in the current version of CP2K?</div><div><br></div><div>Thanks a lot and best regards,</div><div>Mauro Sgroi.<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno venerdì 31 marzo 2017 alle 13:22:17 UTC+2 Anton S. Lytvynenko ha scritto:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
  
    
  
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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></div><div text="#000000" bgcolor="#FFFFFF">
    <br>
    <div>On 31.03.17 11:41, Matt W wrote:<br>
    </div>
    </div><div text="#000000" bgcolor="#FFFFFF"><blockquote type="cite">
      <div dir="ltr">I spotted some notes about implementing UFF in a MC
        code
        <div><br>
        </div>
        <div><a href="http://towhee.sourceforge.net/forcefields/uff.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=http://towhee.sourceforge.net/forcefields/uff.html&source=gmail&ust=1608593465662000&usg=AFQjCNHu6Idij8KUHqZd8xceOGIu0p3ldg">http://towhee.sourceforge.net/forcefields/uff.html</a></div>
        <div><br>
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        <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>
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      -- <br></blockquote></div><div text="#000000" bgcolor="#FFFFFF"><blockquote type="cite">
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