Dear Matthias, <div><br></div><div>Million thanks for your kind help. I can confirm that eventually everything works perfect to me. I was able to perfectly translate the force field definitions from DLPOLY into CP2K for a very lengthy case (luckily of AMBER type). Indeed, I would like to bring to your attention importance of the force field units and slight differences between the Buckingham and Williams definitions. For the ones translating the potentials from DL_POLY *.Field files, I would advise you to double check the inputs referring to:</div><div><br></div><div>https://www.chemshell.org/sites/www.chemshell.org/files/docs/tcl-chemshell/manual/dl_poly_print.html<br></div><div><br></div><div>The best way to me is to define everything in the input file, with the units defined explicite for each line.<br></div><div><br></div><div>Having an opportunity to use both classical force-field MD and ab initio MD using the same code is absolutely amazing! Thank you!</div><div><br></div><div>All the best,</div><div>Casper</div><div><br></div><div><br></div><div> </div><div> </div><div><br></div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">środa, 27 kwietnia 2022 o 18:08:26 UTC+2 Matthias Krack napisał(a):<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> <p class="MsoNormal"><span lang="EN-US">Hi Casper<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="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.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=pl&q=https://manual.cp2k.org/cp2k-9_1-branch/units.html&source=gmail&ust=1652909224378000&usg=AOvVaw1J6G-FYR2YSlefcVTuz14l">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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=pl&q=https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-7-1/UO2-2x2x2-coord-0.inp&source=gmail&ust=1652909224378000&usg=AOvVaw0LOtmjKtQzcjBU8x1w7Lu8"> test input</a>.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US">HTH<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US">Matthias<u></u><u></u></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></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">"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of "<a href data-email-masked rel="nofollow">kacper.d...@gmail.com</a>" <<a href data-email-masked rel="nofollow">kacper.d...@gmail.com</a>><br> <b>Reply to: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Date: </b>Wednesday, 27 April 2022 at 17:03<br> <b>To: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>[CP2K:16899] Switching from LAMMPS/DL_POLY to CP2K: Avoiding multiple NONBONDED declaration<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <p class="MsoNormal" style="margin-left:36.0pt">Dear All, <u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">I am trying to transfer the Amber-type force field into CP2K.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></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.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></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).<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></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.)<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></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?<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></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?<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">With best wishes,<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Casper<u></u><u></u></p> </div> </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><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 data-email-masked rel="nofollow">cp2k+uns...@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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=pl&q=https://groups.google.com/d/msgid/cp2k/f8ffd47f-eef5-4ef7-b428-155d7a167f84n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1652909224379000&usg=AOvVaw3imeMVZ2nKBbvOo7NFxX0x"> https://groups.google.com/d/msgid/cp2k/f8ffd47f-eef5-4ef7-b428-155d7a167f84n%40googlegroups.com</a>.<br> <br> <u></u><u></u></p> </div> </div> </blockquote></div> <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/34b1f8e3-a861-43bd-8812-15b966473b8an%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/34b1f8e3-a861-43bd-8812-15b966473b8an%40googlegroups.com</a>.<br />