https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php?action=history&feed=atom&title=CamCASP%2FBugs%2F9%2Fpyr2-double-Hbonded.clt 2026-04-15T20:59:17Z Revision history for this page on the wiki MediaWiki 1.39.7 https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php?title=CamCASP/Bugs/9/pyr2-double-Hbonded.clt&diff=4175&oldid=prev 2011-11-14T17:59:23Z

<p></p> <table style="background-color: #fff; color: #202122;" data-mw="interface"> <col class="diff-marker" /> <col class="diff-content" /> <col class="diff-marker" /> <col class="diff-content" /> <tr class="diff-title" lang="en"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Older revision</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Revision as of 17:59, 14 November 2011</td> </tr><tr> <td colspan="2" class="diff-lineno">Line 1:</td> <td colspan="2" class="diff-lineno">Line 1:</td> </tr> <tr> <td colspan="2" class="diff-empty diff-side-deleted"></td> <td class="diff-marker" data-marker="+"></td> <td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>&lt;pre&gt;</div></td> </tr> <tr> <td class="diff-marker"></td> <td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>Title Pyridine dimer: Template CLUSTER file for min2camcasp.pl</div></td> <td class="diff-marker"></td> <td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>Title Pyridine dimer: Template CLUSTER file for min2camcasp.pl</div></td> </tr> <tr> <td class="diff-marker"></td> <td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br /></td> <td class="diff-marker"></td> <td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br /></td> </tr> <tr> <td colspan="2" class="diff-lineno">Line 73:</td> <td colspan="2" class="diff-lineno">Line 74:</td> </tr> <tr> <td class="diff-marker"></td> <td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br /></td> <td class="diff-marker"></td> <td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><br /></td> </tr> <tr> <td class="diff-marker"></td> <td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>Finish</div></td> <td class="diff-marker"></td> <td style="background-color: #f8f9fa; color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>Finish</div></td> </tr> <tr> <td colspan="2" class="diff-empty diff-side-deleted"></td> <td class="diff-marker" data-marker="+"></td> <td style="color: #202122; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div>&lt;/pre&gt;</div></td> </tr> </table>

import>Am592 https://wikis.ch.cam.ac.uk/cuc3/wiki/index.php?title=CamCASP/Bugs/9/pyr2-double-Hbonded.clt&diff=4174&oldid=prev 2011-11-14T17:58:54Z

<p></p> <p><b>New page</b></p><div>Title Pyridine dimer: Template CLUSTER file for min2camcasp.pl<br /> <br /> Global<br /> CamCASP /home/alston/CamCASP/current/<br /> Units Bohr Degree<br /> End<br /> <br /> ! Molecule geometries should be exactly the same as what was given <br /> ! to ORIENT.<br /> <br /> Molecule pyr_1<br /> I.P. 0.3488 a.u.<br /> ! Optimzed with PBE0/cc-pVTZ Gaussian03<br /> ! C2v symmetry<br /> Units Angstrom<br /> H1 1.0 -2.050322 1.274414 0.000000 Type H1<br /> H2 1.0 -2.147113 -1.203259 0.000000 Type H2<br /> H3 1.0 0.000000 -2.487558 0.000000 Type H3<br /> H4 1.0 2.147113 -1.203259 0.000000 Type H2<br /> H5 1.0 2.050322 1.274414 0.000000 Type H1<br /> N 7.0 0.000000 1.382844 0.000000 Type N<br /> C1 6.0 -1.134410 0.690452 0.000000 Type C1<br /> C2 6.0 -1.190513 -0.695795 0.000000 Type C2<br /> C3 6.0 0.000000 -1.403912 0.000000 Type C3<br /> C4 6.0 1.190513 -0.695795 0.000000 Type C2<br /> C5 6.0 1.134410 0.690452 0.000000 Type C1<br /> End<br /> <br /> Molecule pyr_2<br /> I.P. 0.3488 a.u.<br /> ! Optimzed with PBE0/cc-pVTZ Gaussian03<br /> ! C2v symmetry<br /> Units Angstrom<br /> H1 1.0 -2.050322 1.274414 0.000000 Type H1<br /> H2 1.0 -2.147113 -1.203259 0.000000 Type H2<br /> H3 1.0 0.000000 -2.487558 0.000000 Type H3<br /> H4 1.0 2.147113 -1.203259 0.000000 Type H2<br /> H5 1.0 2.050322 1.274414 0.000000 Type H1<br /> N 7.0 0.000000 1.382844 0.000000 Type N<br /> C1 6.0 -1.134410 0.690452 0.000000 Type C1<br /> C2 6.0 -1.190513 -0.695795 0.000000 Type C2<br /> C3 6.0 0.000000 -1.403912 0.000000 Type C3<br /> C4 6.0 1.190513 -0.695795 0.000000 Type C2<br /> C5 6.0 1.134410 0.690452 0.000000 Type C1<br /> End<br /> <br /> ! We need rotation/translations for both molecules:<br /> ! Variable names must be those shown below.<br /> <br /> Rotate pyr_1 by 87.662 about 0.903185 0.406195 0.138788 <br /> Place pyr_1 at 3.05962985 0.49181025 -3.1654741 <br /> <br /> Rotate pyr_2 by 102.564 about -0.924575 -0.123188 0.360537 <br /> Place pyr_2 at 1.23588445 0.07067905 6.99504475 <br /> <br /> Join pyr_1 and pyr_2 into pyr2<br /> show pyr2 in PDB format<br /> <br /> <br /> Files<br /> SAPT(DFT)<br /> Molecule pyr_1 and pyr_2<br /> Basis Sadlej Type MC+<br /> ! MidBond 3s2p1d Type Weighted<br /> Functional PBE0<br /> Kernel ALDA+CHF<br /> !<br /> File-Prefix pyr2-sadlej-mcP-AC<br /> !<br /> Memory 4 GB<br /> Interface files<br /> End<br /> <br /> Finish</div>

import>Am592