<div dir="ltr">Dear Sal,<div><br></div><div>The COLVAR subsection is used also to define constraints.</div><div>Once the COLVAR is defined in &SUBSYS, use in &MOTION something like</div><div><p style="font-size: 10px; line-height: normal; font-family: Menlo;">   &<span style="font-variant-ligatures: no-common-ligatures; background-color: #999900">CONSTR</span>AINT</p>
<p style="font-size: 10px; line-height: normal; font-family: Menlo;">     &COLLECTIVE</p>
<p style="font-size: 10px; line-height: normal; font-family: Menlo;">        TARGET 5</p>
<p style="font-size: 10px; line-height: normal; font-family: Menlo;">        COLVAR 1</p>
<p style="font-size: 10px; line-height: normal; font-family: Menlo;">        INTERMOLECULAR</p>
<p style="font-size: 10px; line-height: normal; font-family: Menlo;">     &END</p>
<p style="font-size: 10px; line-height: normal; font-family: Menlo;">   &END</p><p style="font-size: 10px; line-height: normal; font-family: Menlo;"><br></p></div><div>Kind regards</div><div>Marcella<br><br>On Thursday, January 14, 2016 at 6:21:36 PM UTC+1, Sal wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear CP@K users,<div>I'd appreciate if you can help me to set up constraint to the coordination number of a specific atom.</div><div>I know there is COLVAR defined for coordination number, but I don't want to do free energy and metadynamics with DO_HILLS,....</div><div>My aim is to prevent bonding of H atoms to a negatively charged particle.</div><div>This can be done in CPMD  using "COORSP" (<a href="http://cpmd.org/downloadable-files/no-authentication/manual_v4_0_1.pdf" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fcpmd.org%2Fdownloadable-files%2Fno-authentication%2Fmanual_v4_0_1.pdf\46sa\75D\46sntz\0751\46usg\75AFQjCNGWWIN2FvVtvRR5ZHAbPj-w4XATQg';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fcpmd.org%2Fdownloadable-files%2Fno-authentication%2Fmanual_v4_0_1.pdf\46sa\75D\46sntz\0751\46usg\75AFQjCNGWWIN2FvVtvRR5ZHAbPj-w4XATQg';return true;">http://cpmd.org/downloadable-<wbr>files/no-authentication/<wbr>manual_v4_0_1.pdf</a>)<br><div><br></div></div><div>Thanks,</div><div>Sal</div></div></blockquote></div></div>