<div dir="ltr">Normally you'd specify the radius of the MM_KINDS - this defines the width of the gaussian(s) the charge is broadened to for calculating the QM/MM electronic coupling - probably it would be something like a covalent/ionic radius, but in principle is a parameter that should be optimized for your system.<div><br></div><div>You can ignore the force_mixing stuff.</div><div><br></div><div>Matt <br><br>On Friday, August 28, 2015 at 2:04:12 PM UTC+1, Geng Sun wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Matt,<div><br></div><div>    Thanks for the specification. </div><div><br></div><div>    But  I still have several other questions.</div><div><br></div><div>    1) In the part of <a href="http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL.html" style="font-family:monospace;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Fcp2k-2_6-branch%2FCP2K_INPUT%2FFORCE_EVAL.html\46sa\75D\46sntz\0751\46usg\75AFQjCNGUeUhHGFZ_eHShXGlQ-u0awzJVbg';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Fcp2k-2_6-branch%2FCP2K_INPUT%2FFORCE_EVAL.html\46sa\75D\46sntz\0751\46usg\75AFQjCNGUeUhHGFZ_eHShXGlQ-u0awzJVbg';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/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS.html" style="font-family:monospace;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Fcp2k-2_6-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS.html\46sa\75D\46sntz\0751\46usg\75AFQjCNFxrKfRaDC7A0ZQ0Iihb5GHsIaWyw';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Fcp2k-2_6-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS.html\46sa\75D\46sntz\0751\46usg\75AFQjCNFxrKfRaDC7A0ZQ0Iihb5GHsIaWyw';return true;">SUBSYS</a><span style="color:rgb(0,0,0);font-family:monospace;text-transform:uppercase"> / </span><a href="http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html" style="font-family:monospace;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Fcp2k-2_6-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS%2FKIND.html\46sa\75D\46sntz\0751\46usg\75AFQjCNHi3kCl07zhdunYYgrD6uwBGqoykQ';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Fcp2k-2_6-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FSUBSYS%2FKIND.html\46sa\75D\46sntz\0751\46usg\75AFQjCNHi3kCl07zhdunYYgrD6uwBGqoykQ';return true;">KIND</a> <wbr>section, should I set all the types of atoms in both QM_KINDS and MM_KINDS, or just in QM_KINDS ?</div><div><br></div><div>     2) And,  The section of <a href="http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL.html" style="font-family:monospace;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Fcp2k-2_6-branch%2FCP2K_INPUT%2FFORCE_EVAL.html\46sa\75D\46sntz\0751\46usg\75AFQjCNGUeUhHGFZ_eHShXGlQ-u0awzJVbg';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Fcp2k-2_6-branch%2FCP2K_INPUT%2FFORCE_EVAL.html\46sa\75D\46sntz\0751\46usg\75AFQjCNGUeUhHGFZ_eHShXGlQ-u0awzJVbg';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/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/QMMM.html" style="font-family:monospace;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Fcp2k-2_6-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FQMMM.html\46sa\75D\46sntz\0751\46usg\75AFQjCNGv9bAO8w-shHSuDQIWfbJA_duJSw';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Fcp2k-2_6-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FQMMM.html\46sa\75D\46sntz\0751\46usg\75AFQjCNGv9bAO8w-shHSuDQIWfbJA_duJSw';return true;">QMMM</a><span style="color:rgb(0,0,0);font-family:monospace;text-transform:uppercase"> / </span><a href="http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/QMMM/FORCE_MIXING.html" style="font-family:monospace;text-transform:uppercase" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Fcp2k-2_6-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FQMMM%2FFORCE_MIXING.html\46sa\75D\46sntz\0751\46usg\75AFQjCNHa5FCwO2P_t7s17LtV8buACM76xg';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Fcp2k-2_6-branch%2FCP2K_INPUT%2FFORCE_EVAL%2FQMMM%2FFORCE_MIXING.html\46sa\75D\46sntz\0751\46usg\75AFQjCNHa5FCwO2P_t7s17LtV8buACM76xg';return true;">FORCE_<wbr>MIXING</a>, which uses the method of <span style="color:rgb(0,0,0);font-family:Simsun;font-size:medium">[</span><a href="http://manual.cp2k.org/cp2k-2_6-branch/references.html#reference_106" style="font-family:Simsun;font-size:medium" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Fcp2k-2_6-branch%2Freferences.html%23reference_106\46sa\75D\46sntz\0751\46usg\75AFQjCNFKc-8piKH7yYgq6ELrHYZ0BrT-6Q';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fmanual.cp2k.org%2Fcp2k-2_6-branch%2Freferences.html%23reference_106\46sa\75D\46sntz\0751\46usg\75AFQjCNFKc-8piKH7yYgq6ELrHYZ0BrT-6Q';return true;">Bernstein2012</a><span style="color:rgb(0,0,0);font-family:Simsun;font-size:medium">] is the place to set the adaptive QMMM method. If I don't want to use that method,</span></div><div><font color="#000000" face="Simsun" size="3"><br></font></div><div><font color="#000000" face="Simsun" size="3">  I could just leave this section not been used. At this momenta, the numbers of atoms in QM and MM parts do not change during simulation. Am I right ?. </font></div><div><span style="color:rgb(0,0,0);font-family:Simsun;font-size:medium"><br></span></div><div><span style="color:rgb(0,0,0);font-family:Simsun;font-size:medium">  If I do not use the force_mixing scheme, the total energy E=E(qm)+E(mm)+E(qm-mm). The forces are the derivatives of the energy, so the energy should be </span><span style="color:rgb(0,0,0);font-family:Simsun;font-size:medium"> conservative in principle rather than in the force_mixing scheme. Do I understand correctly ?</span></div><div><span style="color:rgb(0,0,0);font-family:Simsun;font-size:medium"><br></span></div><div><span style="color:rgb(0,0,0);font-family:Simsun;font-size:medium">  Thanks in advance</span></div><div><span style="color:rgb(0,0,0);font-family:Simsun;font-size:medium"><br></span></div><div><span style="color:rgb(0,0,0);font-family:Simsun;font-size:medium">   Geng Sun</span></div><div><br><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><br></div></div></blockquote></div></div></blockquote></div></div></blockquote></div></div>