<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Hi Casper<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">The &NONBONDED subsection &WILLIAMS defines indeed (exactly) a Buckingham potential. I prefer to define the nonbonded interactions in the CP2K input. You can include the &NONBONDED section from an external file using @INCLUDE to keep the main CP2K input file short.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Pay attention to the correct conversion of the potential parameter units. CP2K provides various <a href="https://manual.cp2k.org/cp2k-9_1-branch/units.html">units</a> which can be combined like in this <a href="https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-7-1/UO2-2x2x2-coord-0.inp"> test input</a>.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">HTH<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of "kacper.d...@gmail.com" <kacper.druzbicki@gmail.com><br> <b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br> <b>Date: </b>Wednesday, 27 April 2022 at 17:03<br> <b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br> <b>Subject: </b>[CP2K:16899] Switching from LAMMPS/DL_POLY to CP2K: Avoiding multiple NONBONDED declaration<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <p class="MsoNormal" style="margin-left:36.0pt">Dear All, <o:p></o:p></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">I am trying to transfer the Amber-type force field into CP2K.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">While translating bonds, angles, and dihedrals definitions were straightforward I feel confused in defining the nonbonding pair interactions.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">My nonbonding interactions are defined in terms of both Lennard-Jones and Buckingham definitions. See the file attached (the parameters in the attachment are written according to the format of the FIELD file of the DL POLY code).<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">I would like to use both Lennard-Jones and Williams's potential (I assume that Williams and Buckingham's potential definitions are very similar if not identical.)<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">I assume that I can either express the NONBONDED terms in the main CP2K input (&nonbonded along with explicit definitions of charges, bonds, etc.) or in the external potential file, but the external file only allows NONBONDED definitions within Lennard-Jones scheme? Am I correct?<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Please forgive me, but I am very much confused and any error at this stage will get me completely lost. Any suggestions?<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">With best wishes,<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Casper<o:p></o:p></p> </div> <p class="MsoNormal" style="margin-left:36.0pt">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/f8ffd47f-eef5-4ef7-b428-155d7a167f84n%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/f8ffd47f-eef5-4ef7-b428-155d7a167f84n%40googlegroups.com</a>.<br> <br> <o:p></o:p></p> </div> </body> </html> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/70B38676-1337-4B76-AFE7-7DBAD892798F%40psi.ch?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/70B38676-1337-4B76-AFE7-7DBAD892798F%40psi.ch</a>.<br />