https://hergipedia.oc.uni-kiel.de/mediawiki/index.php?action=history&feed=atom&title=Snp2xyz.exe 2026-06-10T08:07:46Z Versionsgeschichte dieser Seite in Hergipedia MediaWiki 1.43.0 https://hergipedia.oc.uni-kiel.de/mediawiki/index.php?title=Snp2xyz.exe&diff=366&oldid=prev 2009-02-26T09:56:02Z

<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="de"> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← Nächstältere Version</td> <td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Version vom 26. Februar 2009, 09:56 Uhr</td> </tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l16">Zeile 16:</td> <td colspan="2" class="diff-lineno">Zeile 16:</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>Kommandozeile. Beispiel:</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>Kommandozeile. Beispiel:</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>  snp2xyz -p c12_mmp_csearch.snp c12_mmp_csearch.xyz</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>  snp2xyz -p c12_mmp_csearch.snp c12_mmp_csearch.xyz</div></td></tr> <tr><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: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del style="font-weight: bold; text-decoration: none;"></del></div></td><td colspan="2" class="diff-side-added"></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>=== Longhelp ===</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>=== Longhelp ===</div></td></tr> </table>

Emucke https://hergipedia.oc.uni-kiel.de/mediawiki/index.php?title=Snp2xyz.exe&diff=365&oldid=prev 2009-02-26T09:55:47Z

<p>Die Seite wurde neu angelegt: „=== Synopsis === Transformiert eine Hyperchem snapshotfile Moleküldatenbank in eine xyz-Datei. Nützlich für: * conformational search * MD- und Monte-Carlo * ...“</p> <p><b>Neue Seite</b></p><div>=== Synopsis ===<br /> <br /> Transformiert eine Hyperchem snapshotfile Moleküldatenbank in eine xyz-Datei. Nützlich für:<br /> <br /> * conformational search<br /> * MD- und Monte-Carlo<br /> * Neurosuite<br /> * Annulene<br /> <br /> === Installation ===<br /> * im CIP-Pool<br /> * die meisten Arbeitsplatzrechner des AK<br /> * [http://scholle.oc.uni-kiel.de/herges/download/arbeiten/koehler_dissertation_2008_install.zip Download ]<br /> <br /> === Usage ===<br /> Kommandozeile. Beispiel:<br /> snp2xyz -p c12_mmp_csearch.snp c12_mmp_csearch.xyz<br /> <br /> <br /> === Longhelp ===<br /> Usage: snp2xyz &lt;snpfile&gt; &lt;xyzfile&gt; {-option, ...}<br /> Converts a HYPERCHEM Snapshotfile into a multiple structures<br /> xyz file.<br /> Options:<br /> -h/-?: this help<br /> -p: Potential Energy in comments on(default off)<br /> -t: Total Energy in comments on(default off)<br /> -a: Start index<br /> -z: Stop index<br /> -s: separate structures into single files: (default = off)<br /> xyzfile0.xyz, xyzfile1.xyz, xyzfile2.xyz, ...</div>

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