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how to find global minimum?
Started by jitmukherjeechem |
0 Replies
6407 Views |
June 20, 2012, 02:43:31 PMby jitmukherjeechem |
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0 Replies
4650 Views |
February 12, 2020, 01:34:56 PM by imardio |
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1 Replies
7057 Views |
January 11, 2012, 10:07:33 PM by golden |
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0 Replies
5807 Views |
October 08, 2009, 06:16:38 PM by evgeniy |
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how to know the total time in MD
Started by holyriver6 |
1 Replies
5128 Views |
March 17, 2014, 01:31:47 PM by Arnim |
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0 Replies
5801 Views |
October 05, 2009, 04:04:43 PM by evgeniy |
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how to stop the calculation
Started by golden |
4 Replies
10225 Views |
January 24, 2012, 04:50:47 PM by golden |
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2 Replies
7409 Views |
October 12, 2009, 03:55:55 PM by willows9803 |
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I get no gradient file
Started by Lara |
6 Replies
9270 Views |
October 11, 2011, 02:52:37 PM by Lara |
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Implicit solvation in GFN2-xTB
Started by dw1032 |
0 Replies
4352 Views |
August 31, 2020, 10:49:11 AM by dw1032 |
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2 Replies
4044 Views |
March 10, 2021, 11:46:49 AM by Krzmbrzl |
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IRC (internal reaction coordinate)
Started by jbaltrus |
3 Replies
6574 Views |
March 17, 2012, 07:22:43 PM by Arnim |
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IRC calculation
Started by marcel |
0 Replies
7258 Views |
September 09, 2008, 10:28:17 PM by marcel |
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0 Replies
7466 Views |
April 16, 2008, 02:19:34 PM by evgeniy |
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2 Replies
7233 Views |
October 27, 2009, 04:05:44 PM by evgeniy |
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0 Replies
6194 Views |
June 30, 2009, 07:29:34 AM by Guangyue |
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3 Replies
9658 Views |
May 16, 2012, 12:38:48 PM by antti_karttunen |
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jobex results in molecule rotation
Started by luyj |
5 Replies
8779 Views |
September 07, 2016, 04:43:02 PM by uwe |
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jobex with peecm error in rdgrad step
Started by flabia |
2 Replies
6163 Views |
December 12, 2011, 09:25:09 AM by flabia |
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2 Replies
6746 Views |
November 13, 2012, 02:45:05 PM by vvallet |
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