<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>