<div dir="ltr">Dear JianBiao,<br><br>Sorry I could not be of any help. The DFT-D3 method is implemented in CP2K (link below):<br><br>http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/VDW_POTENTIAL/PAIR_POTENTIAL.html#list_TYPE<br><br>To perform the type of calculations that you are pursuing, maybe the following mixed-Hamiltonian functionality could serve your purpose:<br><br>CP2K_INPUT / MULTIPLE_FORCE_EVALS<br>http://manual.cp2k.org/trunk/CP2K_INPUT/MULTIPLE_FORCE_EVALS.html<br><br>CP2K_INPUT / FORCE_EVAL / MIXED /<br>http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MIXED.html<br><br>The following regtest files have examples of mixed Hamiltonian calculations employing DFT and FIST.<br>/cp2k/tests/QS/regtest-dft-vdw-corr/ch4-ch4-gpw-vdw.inp<br>/cp2k/tests/QS/regtest-ot-1/dip-mixed.inp<br><br>Best regards,<br>Marco<br><br>On Saturday, May 24, 2014 3:27:12 AM UTC-4, JianBiao wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><font face="arial, sans-serif">Dear <span style="color:rgb(80,0,80)">Marco,</span></font><div><font color="#500050"><font face="arial, sans-serif">    I mean at each MD step, one can use the DFT-D3 code to calculate the gradient and then add them to the values calculated by CP2K. </font></font></div><div><font color="#500050"><font face="arial, sans-serif"><br></font></font></div><div><font color="#500050"><font face="arial, sans-serif">p.s. I am sorry I replied to you by email by mistake.</font></font></div><div><font color="#500050"><font face="arial, sans-serif"><br></font></font></div><div><font color="#500050"><font face="arial, sans-serif">Best regards</font></font></div><div><font color="#500050"><font face="arial, sans-serif">JianBiao<br></font></font><br><br><br><br><br>在 2014年5月24日星期六UTC+8下午12时13分15秒，<wbr>Marco写道：<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello,<br><br>In addition to my previous post. Are you trying to add a functional term to the MM force field potential which is similar to the DFT-D3 expression? If so, would the GENPOT (<a href="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/GENPOT.html" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FMM%2FFORCEFIELD%2FNONBONDED%2FGENPOT.html\46sa\75D\46sntz\0751\46usg\75AFQjCNEH1tVYSJWHD3_0LZ7NhSKBJtaThA';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FMM%2FFORCEFIELD%2FNONBONDED%2FGENPOT.html\46sa\75D\46sntz\0751\46usg\75AFQjCNEH1tVYSJWHD3_0LZ7NhSKBJtaThA';return true;">http://manual.cp2k.org/trunk/<wbr>CP2K_INPUT/FORCE_EVAL/MM/<wbr>FORCEFIELD/NONBONDED/GENPOT.<wbr>html</a>) functionality serve your purpose. With GENPOT you can specify a generic potential type. I have not used GENPOT myself yet but I would be interested in any results obtained with GENPOT.<br><br>Regards,<br>Marco<br><br>On Friday, May 23, 2014 11:37:51 PM UTC-4, Marco wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear JianBiao,<br><br>Yeah that sounds like a reasonable approach. You are using QM data derived from DFT-D3 calculations to parameterize a force field of a certain functional form (presumably employing the Tang-Toennies damping function as the non-bonded component in addition to bond/angle/dihedral etc. terms). Your QM data from the DFT-D3 calculations account for dispersion effects and this should transfer over into your force field parameterization in the case of a good fit. As you know since you work with parameterization, one measure of a good fit is whether your parameterized force field calculations reproduce your QM reference data set and certain properties of your system. Anthony J. Stone has published a lot of good work in this field. <br>(<a href="http://www-stone.ch.cam.ac.uk/personal/bibliography.html" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww-stone.ch.cam.ac.uk%2Fpersonal%2Fbibliography.html\46sa\75D\46sntz\0751\46usg\75AFQjCNHx0siLIA9xHQ8hRk1fV7PwTfjNaw';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww-stone.ch.cam.ac.uk%2Fpersonal%2Fbibliography.html\46sa\75D\46sntz\0751\46usg\75AFQjCNHx0siLIA9xHQ8hRk1fV7PwTfjNaw';return true;">http://www-stone.ch.cam.ac.<wbr>uk/personal/bibliography.html</a>)<br><br>What do you mean by add the DFT-D3 to the classical MD parts?<br><br>Best regards,<br>Marco<br><br>On Friday, May 23, 2014 9:38:32 PM UTC-4, JianBiao wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Marco,<div>    Thank you for your reply. I am sorry I didn't say my question clearly. During the force-matching process, one can use the forces calculated from the PBE-AIMD as the references, then one can parameterize some parameters in the force field such as V(A, B, .. C6=0, C8=0). Because PBE fails to describe the dispersion effects, one cannot get the C6 and C8 from the force-matching. Then during the MD simulation, one can use the Grimme's damped empirical correction terms to calculate the dispersion parts. So I think this method is reasonable. Could you please give some comments? Could someone please help to add the DFT-D3 to the classical MD parts?</div><div><br></div><div>Best, JianBiao</div><div>   </div><div><br></div><div><br></div><div><br><br>在 2014年5月24日星期六UTC+8上午7时45分00秒，<wbr>Marco写道：<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello,<br><br>DFT and classical MD are two very different model chemistry's. The parameterizations for BMHFTD (if and when available) and DFT-D3 are completely different. It would be unsound to transfer<span style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;line-height:normal;font-size:13px"> Grimme's </span><font size="2"><span style="line-height:normal">damped empirical correction</span></font> terms into a classical MD force field in such a straightforward manner. At least I have not seen it done in the literature. <br><br>Regards,<br>Marco<br><br>On Friday, May 23, 2014 8:23:10 AM UTC-4, JianBiao wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear CP2K developers,<div>    Is it possible to use DFT-D3 to calculate the dispersion energies during the classical MD simulations? Because the dispersion term in  <a href="http://manual.cp2k.org/trunk/CP2K_INPUT.html" style="font-family:monospace;text-transform:uppercase" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT.html\46sa\75D\46sntz\0751\46usg\75AFQjCNH42eMbqSTc0h4a5XR-VcX-H7l-EQ';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT.html\46sa\75D\46sntz\0751\46usg\75AFQjCNH42eMbqSTc0h4a5XR-VcX-H7l-EQ';return true;">CP2K_INPUT</a><span style="color:rgb(0,0,0);font-family:monospace;text-transform:uppercase"> / </span><a href="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html" style="font-family:monospace;text-transform:uppercase" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL.html\46sa\75D\46sntz\0751\46usg\75AFQjCNFytOvaXh8BF3xyg6_ovKZj5GmYVw';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL.html\46sa\75D\46sntz\0751\46usg\75AFQjCNFytOvaXh8BF3xyg6_ovKZj5GmYVw';return true;">FORCE_EVAL</a><span style="color:rgb(0,0,0);font-family:monospace;text-transform:uppercase"> / </span><a href="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM.html" style="font-family:monospace;text-transform:uppercase" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FMM.html\46sa\75D\46sntz\0751\46usg\75AFQjCNEuZTeVDfe5wfRNEf_ge7C1PcW3Ew';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FMM.html\46sa\75D\46sntz\0751\46usg\75AFQjCNEuZTeVDfe5wfRNEf_ge7C1PcW3Ew';return true;">MM</a><span style="color:rgb(0,0,0);font-family:monospace;text-transform:uppercase"> <wbr>/ </span><a href="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD.html" style="font-family:monospace;text-transform:uppercase" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FMM%2FFORCEFIELD.html\46sa\75D\46sntz\0751\46usg\75AFQjCNFvPKKPlt8NLAJi0Z7GYVHHG_rIbw';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FMM%2FFORCEFIELD.html\46sa\75D\46sntz\0751\46usg\75AFQjCNFvPKKPlt8NLAJi0Z7GYVHHG_rIbw';return true;">FORCEFIELD</a><span style="color:rgb(0,0,0);font-family:monospace;text-transform:uppercase"> / </span><a href="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED.html" style="font-family:monospace;text-transform:uppercase" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FMM%2FFORCEFIELD%2FNONBONDED.html\46sa\75D\46sntz\0751\46usg\75AFQjCNExFzhEX-n0oxZTocCI6dqhi0MZlA';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2FCP2K_INPUT%2FFORCE_EVAL%2FMM%2FFORCEFIELD%2FNONBONDED.html\46sa\75D\46sntz\0751\46usg\75AFQjCNExFzhEX-n0oxZTocCI6dqhi0MZlA';return true;">NONBONDED</a>/</div><h2><a href="http://manual.cp2k.org/trunk/index.html#CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/BMHFTD.html" style="color:rgb(0,0,0);font-family:Simsun;line-height:normal" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2Findex.html%23CP2K_INPUT%2FFORCE_EVAL%2FMM%2FFORCEFIELD%2FNONBONDED%2FBMHFTD.html\46sa\75D\46sntz\0751\46usg\75AFQjCNEX_rzrI-_04fqhsN7ODoU0xKf-sg';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Ftrunk%2Findex.html%23CP2K_INPUT%2FFORCE_EVAL%2FMM%2FFORCEFIELD%2FNONBONDED%2FBMHFTD.html\46sa\75D\46sntz\0751\46usg\75AFQjCNEX_rzrI-_04fqhsN7ODoU0xKf-sg';return true;">BMHFTD</a><font color="#000000" face="Simsun"><span style="line-height:normal"> </span></font><span style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;line-height:normal;font-size:13px">is similar to Grimme's </span><font size="2"><span style="line-height:normal">damped empirical correction, one can use the dft-d3 to calculate the dispersion energy and corresponding forces. Could you please give some suggestions? </span></font></h2><div><font size="2"><span style="line-height:normal"><br></span></font></div><div><font size="2"><span style="line-height:normal">Best wishes</span></font></div><div><font size="2">JianBiao</font></div></div></blockquote></div></blockquote></div></div></blockquote></div></blockquote></div></blockquote></div></div></blockquote></div>