Py-ChemShell

Topic / Topic starter Replies Last postsort ascending
Normal topic DL-FIND error with hdlc
by asoyemi » Tue, 31/05/2022 - 02:32
2
by tomkeal
Wed, 10/08/2022 - 16:13
Normal topic SIGSEGV: Segmentation fault - invalid memory reference.
by khalilian » Tue, 10/05/2022 - 15:09
0
by khalilian
Tue, 10/05/2022 - 15:09
Normal topic ChemShell cannot find NumPy
by guanw » Tue, 20/04/2021 - 18:11
4
by khalilian
Tue, 10/05/2022 - 13:21
Normal topic install error (no liblapack)
by GFHao » Fri, 29/04/2022 - 02:58
0
by GFHao
Fri, 29/04/2022 - 02:58
Normal topic unexpected error
by sylar » Thu, 03/02/2022 - 08:51
3
by sylar
Sat, 02/04/2022 - 04:10
Normal topic how can I restart dimer
by sylar » Sat, 12/03/2022 - 02:39
2
by sylar
Sat, 02/04/2022 - 04:08
Normal topic QM/MM calculation with Gaussian16&Amber16
by GFHao » Fri, 01/04/2022 - 02:54
0
by GFHao
Fri, 01/04/2022 - 02:54
Normal topic Calculating energies with NAMD (MM or QM/MM)
by ran_friedman » Wed, 30/03/2022 - 15:11
0
by ran_friedman
Wed, 30/03/2022 - 15:11
Normal topic delete atoms with Fragment.delete()
by asoyemi » Tue, 08/03/2022 - 00:19
4
by asoyemi
Tue, 15/03/2022 - 20:00
Normal topic Installation error
by jctc » Fri, 18/02/2022 - 11:03
1
by ylu
Wed, 09/03/2022 - 12:55
Normal topic Running (nprocs>1) QM/MM with ORCA
by asoyemi » Tue, 18/01/2022 - 21:40
2
by asoyemi
Thu, 10/02/2022 - 06:21
Normal topic Microiterative optimizations with ORCA QM/MM
by wasabiko » Wed, 09/02/2022 - 11:44
0
by wasabiko
Wed, 09/02/2022 - 11:44
Normal topic Adding D3 dispersion correcting with ORCA interface
by asoyemi » Mon, 17/01/2022 - 17:29
4
by tomkeal
Tue, 18/01/2022 - 14:40
Normal topic Run error
by jctc » Fri, 14/01/2022 - 10:23
3
by ylu
Mon, 17/01/2022 - 17:15
Normal topic Creating clusters from cif files
by asoyemi » Fri, 14/01/2022 - 16:41
0
by asoyemi
Fri, 14/01/2022 - 16:41
Normal topic Visualize optimized geometry from DL_FIND optimization
by asoyemi » Fri, 14/01/2022 - 00:56
1
by tomkeal
Fri, 14/01/2022 - 15:02
Normal topic Segmentation Error
by sairamadugu » Mon, 30/08/2021 - 18:19
1
by sairamadugu
Mon, 30/08/2021 - 20:39
Normal topic ChemShell-NWchem multiprocessors error.
by chenxin » Sat, 07/08/2021 - 03:03
2
by ylu
Tue, 17/08/2021 - 06:33
Normal topic py-ChemShell gulp questionnaire
by Sang Il Han » Tue, 01/06/2021 - 12:15
1
by tomkeal
Mon, 07/06/2021 - 13:14
Normal topic py-ChemShell GULP Error
by vrahul » Wed, 17/02/2021 - 03:45
2
by vrahul
Thu, 18/02/2021 - 11:31
Normal topic Overall charge is different for ORCA and NWChem QM interfaces in MgO surface
by Benjamin Shi » Thu, 04/02/2021 - 16:24
3
by Benjamin Shi
Mon, 15/02/2021 - 21:55
Normal topic Incorrect Fragment loaded from large CJSON
by max » Thu, 27/08/2020 - 09:56
1
by ylu
Tue, 12/01/2021 - 22:37
Normal topic segfault due to memory mismatch.
by Levi Keller » Sat, 03/10/2020 - 16:19
1
by ylu
Tue, 12/01/2021 - 22:16
Normal topic Support for DFTB+
by chae0603 » Thu, 05/11/2020 - 06:35
1
by tomkeal
Tue, 10/11/2020 - 12:13
Normal topic Error is setup script
by Levi Keller » Sat, 03/10/2020 - 15:46
0
by Levi Keller
Sat, 03/10/2020 - 15:46
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