Tcl-ChemShell

Topic / Topic starter Replies Last postsort ascending
Normal topic ChemShell installation with MPI
by magnvs » Fri, 12/06/2020 - 21:33
6
by tomkeal
Mon, 03/08/2020 - 12:51
Normal topic Rate Calculations
by kshatresh » Sat, 04/07/2020 - 23:50
2
by kshatresh
Wed, 08/07/2020 - 10:41
Normal topic Could not find orca1.engrad file
by helloworld » Sat, 02/05/2020 - 16:29
1
by kakali
Tue, 12/05/2020 - 14:38
Normal topic charge shift scheme in chemshell
by helloworld » Fri, 28/02/2020 - 10:32
5
by tomkeal
Fri, 27/03/2020 - 14:16
Normal topic application called MPI_Abort(comm=0x84000000, 0) - process
by Mala » Fri, 07/02/2020 - 10:32
1
by tomkeal
Tue, 11/02/2020 - 09:49
Normal topic Error in type "brae" mass '78.918300' not found in map
by tyrion » Tue, 19/11/2019 - 07:15
5
by tomkeal
Thu, 28/11/2019 - 11:45
Normal topic TS calculation warning "invalid command name "hybrid.hess"
by yangwei86 » Mon, 01/07/2019 - 02:49
1
by tomkeal
Thu, 14/11/2019 - 12:21
Normal topic TS calculation warnning "HDLCOpt: Update procedure failure 1: invalid command name "hdlcopt_update" "
by yangwei86 » Mon, 01/07/2019 - 03:06
1
by tomkeal
Thu, 14/11/2019 - 12:10
Normal topic Chemshell/Orca interface NormalSCF and TightSCF
by Chenggong » Mon, 19/08/2019 - 11:10
1
by tomkeal
Thu, 14/11/2019 - 12:07
Normal topic Is Conincal Intersection Optimisation implemented with Turbomole?
by avishai231 » Sun, 22/09/2019 - 05:24
1
by tomkeal
Thu, 14/11/2019 - 12:04
Normal topic Visualization of Frequency/Force calculation
by avishai231 » Sat, 19/10/2019 - 18:59
1
by RagnarB
Wed, 13/11/2019 - 18:42
Normal topic Running ADC(2) Calculations with Chemshell/Turbomole
by avishai231 » Fri, 06/09/2019 - 06:39
2
by avishai231
Sat, 21/09/2019 - 22:01
Normal topic A small bug in the load_amber_coords
by Chenjinfeng » Fri, 31/05/2019 - 04:18
3
by Chenjinfeng
Thu, 29/08/2019 - 14:11
Normal topic QM interface on HPC cluster
by emanuele » Wed, 26/06/2019 - 16:46
1
by yangwei86
Mon, 01/07/2019 - 08:17
Normal topic About Rate Calculations
by tyrion » Thu, 16/05/2019 - 04:03
0
by tyrion
Thu, 16/05/2019 - 04:03
Normal topic Installation problem
by Chenjinfeng » Tue, 30/04/2019 - 08:53
3
by tomkeal
Thu, 02/05/2019 - 10:56
Normal topic optimization error:failed to match CX N C O conn 2
by tyrion » Fri, 22/03/2019 - 01:26
5
by kakali
Tue, 30/04/2019 - 10:48
Normal topic How to get the group when using Amber topology file
by Chenjinfeng » Fri, 26/04/2019 - 16:13
2
by Chenjinfeng
Tue, 30/04/2019 - 02:08
Normal topic Update Procedure with dl-find
by Fabian_Cantu » Fri, 18/01/2019 - 10:08
1
by tomkeal
Fri, 18/01/2019 - 10:37
Normal topic problem when loading amber parameters
by Chenjinfeng » Sun, 21/10/2018 - 13:38
3
by tomkeal
Tue, 30/10/2018 - 10:59
Normal topic Use amber force field
by Chenjinfeng » Thu, 16/08/2018 - 01:17
1
by tomkeal
Fri, 12/10/2018 - 09:18
Normal topic qmmm-fep with Orca
by Chenjinfeng » Thu, 23/08/2018 - 01:09
1
by tomkeal
Fri, 12/10/2018 - 09:11
Normal topic Setup fails at 41%
This topic has been moved to "Py-ChemShell" (View topic)
Normal topic Compilation of cluster
by klaudia » Thu, 02/08/2018 - 08:11
7
by klaudia
Mon, 17/09/2018 - 09:46
Normal topic Importing from Amber
by Jon Mujika » Mon, 21/05/2018 - 18:10
1
by tomkeal
Wed, 06/06/2018 - 09:21
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