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Tinker - Historia wersji
2024-03-28T21:49:33Z
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https://kdm.wcss.pl/w/index.php?title=Tinker&diff=5441&oldid=prev
Justa: /* Korzystanie w WCSS */
2016-02-29T14:19:40Z
<p><span dir="auto"><span class="autocomment">Korzystanie w WCSS</span></span></p>
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← poprzednia wersja</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Wersja z 14:19, 29 lut 2016</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l22" >Linia 22:</td>
<td colspan="2" class="diff-lineno">Linia 22:</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;"></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;"></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>== Korzystanie w WCSS ==</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>== Korzystanie w WCSS ==</div></td></tr>
<tr><td class='diff-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>Program <del class="diffchange diffchange-inline">skompilowany jest kompilatorem gfortran. Tinkera </del>5.1.09 jest odpowiednią wersją dla Molcasa 7.8.</div></td><td class='diff-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>Program <ins class="diffchange diffchange-inline">Tinker </ins>5.1.09 jest odpowiednią wersją dla Molcasa 7.<ins class="diffchange diffchange-inline">9 oraz </ins>8<ins class="diffchange diffchange-inline">.0</ins>.</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;"></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;"></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>;Uruchamianie</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>;Uruchamianie</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>Przygotowanie środowiska i uruchomienie aplikacji:</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>Przygotowanie środowiska i uruchomienie aplikacji:</div></td></tr>
<tr><td class='diff-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> > qsub -I -l software=Tinker_5.1.09</div></td><td class='diff-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> > qsub -I <ins class="diffchange diffchange-inline">-l software=06:00:00 </ins>-l software=Tinker_5.1.09</div></td></tr>
<tr><td class='diff-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> > module load molcas/<del class="diffchange diffchange-inline">molcas78</del></div></td><td class='diff-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> > module load molcas/<ins class="diffchange diffchange-inline">7.9</ins>-<ins class="diffchange diffchange-inline">gcc4</ins>.<ins class="diffchange diffchange-inline">7</ins>.<ins class="diffchange diffchange-inline">4</ins></div></td></tr>
<tr><td class='diff-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 class="diffchange diffchange-inline"> > cd /usr/local/molcas/molcas78/tinker</del>-<del class="diffchange diffchange-inline">5</del>.<del class="diffchange diffchange-inline">1</del>.<del class="diffchange diffchange-inline">09/example/</del></div></td><td class='diff-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> </div></td></tr>
<tr><td class='diff-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 class="diffchange diffchange-inline"> > /usr/local/molcas/molcas78/tinker-5.1.09/example $ analyze water.xyz -k water.key e>$HOME/woda.out</del></div></td><td colspan="2"> </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;"></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;"></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>=== Informacje o wykorzystaniu ===</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>=== Informacje o wykorzystaniu ===</div></td></tr>
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Justa
https://kdm.wcss.pl/w/index.php?title=Tinker&diff=4851&oldid=prev
Mkowalska o 13:22, 21 lip 2014
2014-07-21T13:22:23Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← poprzednia wersja</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Wersja z 13:22, 21 lip 2014</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1" >Linia 1:</td>
<td colspan="2" class="diff-lineno">Linia 1:</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><small>< [[Podręcznik użytkownika KDM]] < [[Oprogramowanie KDM]] < [[Oprogramowanie naukowe]] < Tinker</small></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><small>< [[Podręcznik użytkownika KDM]] < [[Oprogramowanie KDM]] < [[Oprogramowanie naukowe]] < Tinker</small></div></td></tr>
<tr><td class='diff-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>{{aplikacja|nazwa=Tinker|logo=|serwer=[[Supernova]]|wersja= 5.1.09}} </div></td><td class='diff-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>{{aplikacja|nazwa=Tinker|logo=<ins class="diffchange diffchange-inline">[[Plik:tinker.gif|noframe|center]]</ins>|serwer=[[Supernova]]|wersja= 5.1.09}} </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>'''Tinker''' - oprogramowanie chemiczne przeznaczone do prowadzenia symulacji metodami mechaniki molekularnej, ze specjalnymi funkcjami do analizy właściwości biopolimerów. Pakiet Tinker umożliwia prowadzenie optymalizacji geometrii układów, symulacji dynamiki molekularnej oraz analizę parametrów strukturalnych. W skład pakietu wchodzą standardowe pola siłowe, takie jak Amber (ff94, ff96, ff98, ff99, ff99SB), CHARMM (19, 22, 22/CMAP), Allinger MM (MM2-1991 and MM3-2000), OPLS (OPLS-UA, OPLS-AA), pole siłowe Merck Molecular (MMFF), Liam Dang's model oraz pole siłowe AMOEBA (2004, 2009, 2013).</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>'''Tinker''' - oprogramowanie chemiczne przeznaczone do prowadzenia symulacji metodami mechaniki molekularnej, ze specjalnymi funkcjami do analizy właściwości biopolimerów. Pakiet Tinker umożliwia prowadzenie optymalizacji geometrii układów, symulacji dynamiki molekularnej oraz analizę parametrów strukturalnych. W skład pakietu wchodzą standardowe pola siłowe, takie jak Amber (ff94, ff96, ff98, ff99, ff99SB), CHARMM (19, 22, 22/CMAP), Allinger MM (MM2-1991 and MM3-2000), OPLS (OPLS-UA, OPLS-AA), pole siłowe Merck Molecular (MMFF), Liam Dang's model oraz pole siłowe AMOEBA (2004, 2009, 2013).</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;"></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;"></td></tr>
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Mkowalska
https://kdm.wcss.pl/w/index.php?title=Tinker&diff=4849&oldid=prev
Mkowalska o 13:19, 21 lip 2014
2014-07-21T13:19:35Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← poprzednia wersja</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Wersja z 13:19, 21 lip 2014</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l30" >Linia 30:</td>
<td colspan="2" class="diff-lineno">Linia 30:</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> > cd /usr/local/molcas/molcas78/tinker-5.1.09/example/</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> > cd /usr/local/molcas/molcas78/tinker-5.1.09/example/</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> > /usr/local/molcas/molcas78/tinker-5.1.09/example $ analyze water.xyz -k water.key e>$HOME/woda.out</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> > /usr/local/molcas/molcas78/tinker-5.1.09/example $ analyze water.xyz -k water.key e>$HOME/woda.out</div></td></tr>
<tr><td colspan="2"> </td><td class='diff-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><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-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><ins style="font-weight: bold; text-decoration: none;">=== Informacje o wykorzystaniu ===</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-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><ins style="font-weight: bold; text-decoration: none;">{{Podziękowanie_WCSS}}</ins></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;"></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;"></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>== Dokumentacja ==</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>== Dokumentacja ==</div></td></tr>
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Mkowalska
https://kdm.wcss.pl/w/index.php?title=Tinker&diff=4779&oldid=prev
Mkowalska o 12:31, 17 lip 2014
2014-07-17T12:31:45Z
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← poprzednia wersja</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Wersja z 12:31, 17 lip 2014</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l33" >Linia 33:</td>
<td colspan="2" class="diff-lineno">Linia 33:</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>== Dokumentacja ==</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>== Dokumentacja ==</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>* http://dasher.wustl.edu/ffe/</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>* http://dasher.wustl.edu/ffe/</div></td></tr>
<tr><td colspan="2"> </td><td class='diff-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><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-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><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-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><ins style="font-weight: bold; text-decoration: none;">'''Zobacz też:''' [[Oprogramowanie KDM]]</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-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><ins style="font-weight: bold; text-decoration: none;"></ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-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><ins style="font-weight: bold; text-decoration: none;">{{oprogramowanie}}</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-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><ins style="font-weight: bold; text-decoration: none;">[[Kategoria:Oprogramowanie]]</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-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><ins style="font-weight: bold; text-decoration: none;">[[Kategoria:Podręcznik użytkownika]]</ins></div></td></tr>
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Mkowalska
https://kdm.wcss.pl/w/index.php?title=Tinker&diff=4228&oldid=prev
Justa: /* Korzystanie w WCSS */
2013-12-20T11:25:35Z
<p><span dir="auto"><span class="autocomment">Korzystanie w WCSS</span></span></p>
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<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← poprzednia wersja</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Wersja z 11:25, 20 gru 2013</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l26" >Linia 26:</td>
<td colspan="2" class="diff-lineno">Linia 26:</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>;Uruchamianie</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>;Uruchamianie</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>Przygotowanie środowiska i uruchomienie aplikacji:</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>Przygotowanie środowiska i uruchomienie aplikacji:</div></td></tr>
<tr><td colspan="2"> </td><td class='diff-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><ins style="font-weight: bold; text-decoration: none;"> > qsub -I -l software=Tinker_5.1.09</ins></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> > module load molcas/molcas78</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> > module load molcas/molcas78</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> > cd /usr/local/molcas/molcas78/tinker-5.1.09/example/</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> > cd /usr/local/molcas/molcas78/tinker-5.1.09/example/</div></td></tr>
</table>
Justa
https://kdm.wcss.pl/w/index.php?title=Tinker&diff=4227&oldid=prev
Justa: /* Licencja */
2013-12-20T11:23:15Z
<p><span dir="auto"><span class="autocomment">Licencja</span></span></p>
<table class="diff diff-contentalign-left diff-editfont-monospace" data-mw="interface">
<col class="diff-marker" />
<col class="diff-content" />
<col class="diff-marker" />
<col class="diff-content" />
<tr class="diff-title" lang="pl">
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">← poprzednia wersja</td>
<td colspan="2" style="background-color: #fff; color: #202122; text-align: center;">Wersja z 11:23, 20 gru 2013</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l4" >Linia 4:</td>
<td colspan="2" class="diff-lineno">Linia 4:</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;"></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;"></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>== Licencja ==</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>== Licencja ==</div></td></tr>
<tr><td class='diff-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>Pakiet jest darmowy, działający na licencji U.S. Copyright Law. Użytkownicy korzystający z Tinker zobowiązani są do podpisania licencji (http://dasher.wustl.edu/ffe/downloads/license.pdf) oraz przesłania jej na adres </div></td><td class='diff-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>Pakiet jest darmowy, działający na licencji U.S. Copyright Law. Użytkownicy korzystający z Tinker zobowiązani są do podpisania licencji (http://dasher.wustl.edu/ffe/downloads/license.pdf) oraz przesłania jej na adres<ins class="diffchange diffchange-inline">:</ins></div></td></tr>
<tr><td class='diff-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>Dr. Jay W. Ponder</div></td><td class='diff-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><ins class="diffchange diffchange-inline">:</ins>Dr. Jay W. Ponder</div></td></tr>
<tr><td class='diff-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>Department of Chemistry, Box 1134</div></td><td class='diff-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><ins class="diffchange diffchange-inline">:</ins>Department of Chemistry, Box 1134</div></td></tr>
<tr><td class='diff-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 class="diffchange diffchange-inline">Washingt</del></div></td><td class='diff-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><ins class="diffchange diffchange-inline">:Washington </ins>University in Saint Louis</div></td></tr>
<tr><td class='diff-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 class="diffchange diffchange-inline">on </del>University in Saint Louis</div></td><td class='diff-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><ins class="diffchange diffchange-inline">:</ins>One Brookings Drive</div></td></tr>
<tr><td class='diff-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>One Brookings Drive</div></td><td class='diff-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><ins class="diffchange diffchange-inline">:</ins>Saint Louis, MO <ins class="diffchange diffchange-inline">63 130 </ins>U.S.A</div></td></tr>
<tr><td class='diff-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>Saint Louis, MO <del class="diffchange diffchange-inline">6313</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-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 class="diffchange diffchange-inline">0 </del>U.S.A</div></td><td colspan="2"> </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;"></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;"></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>W przypadku użycia programu autorzy wymagają cytowania w publikacjach następujących prac:</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>W przypadku użycia programu autorzy wymagają cytowania w publikacjach następujących prac:</div></td></tr>
</table>
Justa
https://kdm.wcss.pl/w/index.php?title=Tinker&diff=4226&oldid=prev
Justa: Utworzono nową stronę "<small>< Podręcznik użytkownika KDM < Oprogramowanie KDM < Oprogramowanie naukowe < Tinker</small> {{aplikacja|nazwa=Tinker|logo=|serwer=Supernova|wers..."
2013-12-20T10:41:16Z
<p>Utworzono nową stronę "<small>< <a href="/wiki/Podr%C4%99cznik_u%C5%BCytkownika_KDM" title="Podręcznik użytkownika KDM">Podręcznik użytkownika KDM</a> < <a href="/wiki/Oprogramowanie_KDM" title="Oprogramowanie KDM">Oprogramowanie KDM</a> < <a href="/wiki/Oprogramowanie_naukowe" title="Oprogramowanie naukowe">Oprogramowanie naukowe</a> < Tinker</small> {{aplikacja|nazwa=Tinker|logo=|serwer=<a href="/wiki/Supernova" title="Supernova">Supernova</a>|wers..."</p>
<p><b>Nowa strona</b></p><div><small>< [[Podręcznik użytkownika KDM]] < [[Oprogramowanie KDM]] < [[Oprogramowanie naukowe]] < Tinker</small><br />
{{aplikacja|nazwa=Tinker|logo=|serwer=[[Supernova]]|wersja= 5.1.09}} <br />
'''Tinker''' - oprogramowanie chemiczne przeznaczone do prowadzenia symulacji metodami mechaniki molekularnej, ze specjalnymi funkcjami do analizy właściwości biopolimerów. Pakiet Tinker umożliwia prowadzenie optymalizacji geometrii układów, symulacji dynamiki molekularnej oraz analizę parametrów strukturalnych. W skład pakietu wchodzą standardowe pola siłowe, takie jak Amber (ff94, ff96, ff98, ff99, ff99SB), CHARMM (19, 22, 22/CMAP), Allinger MM (MM2-1991 and MM3-2000), OPLS (OPLS-UA, OPLS-AA), pole siłowe Merck Molecular (MMFF), Liam Dang's model oraz pole siłowe AMOEBA (2004, 2009, 2013).<br />
<br />
== Licencja ==<br />
Pakiet jest darmowy, działający na licencji U.S. Copyright Law. Użytkownicy korzystający z Tinker zobowiązani są do podpisania licencji (http://dasher.wustl.edu/ffe/downloads/license.pdf) oraz przesłania jej na adres <br />
Dr. Jay W. Ponder<br />
Department of Chemistry, Box 1134<br />
Washingt<br />
on University in Saint Louis<br />
One Brookings Drive<br />
Saint Louis, MO 6313<br />
0 U.S.A<br />
<br />
W przypadku użycia programu autorzy wymagają cytowania w publikacjach następujących prac:<br />
<br />
:P. Ren, C. Wu and J. W. Ponder, J. Chem. Theory Comput., 7, 3143-3161 (2011)<br />
:M. J. Schnieders and J. W. Ponder, J. Chem. Theory Comput., 3, 2083-2097 (2007)<br />
:P. Ren and J. W. Ponder, J. Phys. Chem. B, 107, 5933-5947 (2003)<br />
:R. V. Pappu, R. K. Hart and J. W. Ponder, J. Phys. Chem. B, 102, 9725-9742 (1998)<br />
:M. E. Hodsdon, J. W. Ponder and D. P. Cistola, J. Mol. Biol., 264, 585-602 (1996)<br />
:C. E. Kundrot, J. W. Ponder and F. M. Richards, J. Comput. Chem., 12, 402-409 (1991)<br />
:J. W. Ponder and F. M. Richards, J. Comput. Chem., 8, 1016-1024 (1987)<br />
<br />
== Korzystanie w WCSS ==<br />
Program skompilowany jest kompilatorem gfortran. Tinkera 5.1.09 jest odpowiednią wersją dla Molcasa 7.8.<br />
<br />
;Uruchamianie<br />
Przygotowanie środowiska i uruchomienie aplikacji:<br />
> module load molcas/molcas78<br />
> cd /usr/local/molcas/molcas78/tinker-5.1.09/example/<br />
> /usr/local/molcas/molcas78/tinker-5.1.09/example $ analyze water.xyz -k water.key e>$HOME/woda.out<br />
<br />
== Dokumentacja ==<br />
* http://dasher.wustl.edu/ffe/</div>
Justa