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1 Replies
206 Views |
January 13, 2023, 11:19:55 AMby Arnim |
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Thermostat usage in Molecular dynamics
Started by JakubV |
1 Replies
146 Views |
January 13, 2023, 11:10:39 AM by Arnim |
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Gradient Convergence Control
Started by Dempsey |
0 Replies
669 Views |
April 07, 2022, 12:16:05 PM by Dempsey |
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dipole moment from MD run
Started by sruta |
0 Replies
580 Views |
February 14, 2022, 10:17:55 AM by sruta |
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ERROR in convgrep step
Started by martijn |
2 Replies
906 Views |
November 23, 2021, 11:44:57 PM by martijn |
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1 Replies
1562 Views |
October 23, 2021, 11:53:50 AM by prasanta13 |
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UFF with external electric field
Started by JakubV |
0 Replies
899 Views |
July 31, 2021, 11:20:39 PM by JakubV |
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2 Replies
1243 Views |
June 14, 2021, 04:40:04 PM by Arnim |
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2 Replies
6294 Views |
June 06, 2021, 12:23:03 AM by JakubV |
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2 Replies
1373 Views |
March 10, 2021, 11:46:49 AM by Krzmbrzl |
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8 Replies
2846 Views |
December 01, 2020, 06:41:36 PM by uwe |
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Implicit solvation in GFN2-xTB
Started by dw1032 |
0 Replies
1806 Views |
August 31, 2020, 10:49:11 AM by dw1032 |
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Pointing jobex to use ridft_smp
Started by jfurness |
2 Replies
1523 Views |
August 26, 2020, 06:41:06 PM by jfurness |
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0 Replies
2182 Views |
February 12, 2020, 01:34:56 PM by imardio |
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3 Replies
5011 Views |
March 26, 2019, 10:06:34 AM by uwe |
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1 Replies
5547 Views |
September 29, 2017, 12:07:15 PM by uwe |
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0 Replies
3999 Views |
June 17, 2017, 10:54:02 AM by makhlaghi |
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QMMM optimization using TURBOMOLE
Started by payelsahu |
0 Replies
4462 Views |
April 20, 2017, 08:58:09 AM by payelsahu |
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1 Replies
4806 Views |
February 06, 2017, 09:44:50 AM by gunnar.schmitz |
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Error in gradient step
Started by marand |
4 Replies
11685 Views |
November 17, 2016, 05:31:26 PM by christof.haettig |
Normal Topic
Hot Topic (More than 15 replies)
Very Hot Topic (More than 25 replies)
Locked Topic
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