Tcl-ChemShell

Topic / Topic starter Replies Last postsort ascending
Normal topic HDLCOpt: energy/gradient evaluation failed
by zld » Wed, 01/12/2021 - 14:43
1
by tomkeal
Thu, 02/12/2021 - 16:40
Normal topic CHARMM Parameters File Issues
by sairamadugu » Mon, 04/10/2021 - 20:17
2
by sairamadugu
Mon, 08/11/2021 - 17:45
Normal topic IRC
by pmerino » Mon, 13/09/2021 - 10:20
0
by pmerino
Mon, 13/09/2021 - 10:20
Normal topic Error in reading gradient from fhi.out
by sairamadugu » Wed, 08/09/2021 - 20:42
1
by sairamadugu
Thu, 09/09/2021 - 17:13
Normal topic charge shift scheme in chemshell
by helloworld » Fri, 28/02/2020 - 10:32
7
by tomkeal
Thu, 08/07/2021 - 18:26
Normal topic Gaussian Interface
by pmerino » Wed, 07/07/2021 - 12:10
3
by tomkeal
Thu, 08/07/2021 - 18:24
Normal topic Manuaal
by pmerino » Thu, 08/07/2021 - 16:02
1
by tomkeal
Thu, 08/07/2021 - 18:19
Normal topic How to deal with LonePair in Drude SWM4 water model
by Chenjinfeng » Tue, 06/07/2021 - 11:31
0
by Chenjinfeng
Tue, 06/07/2021 - 11:31
Normal topic Transition mode
by pmerino » Thu, 01/04/2021 - 15:31
1
by tomkeal
Thu, 01/04/2021 - 15:52
Normal topic TS search Dimer
by pmerino » Wed, 31/03/2021 - 15:16
0
by pmerino
Wed, 31/03/2021 - 15:16
Normal topic Running QM/MM with amber prmtop and inpcrd files
by Thirakorn_pym » Mon, 18/01/2021 - 16:55
1
by Thirakorn_pym
Tue, 19/01/2021 - 14:28
Normal topic Run QM/MM of compound I of P450 by ORCA and NAMD
by Thirakorn_pym » Thu, 14/01/2021 - 10:02
6
by Thirakorn_pym
Sat, 16/01/2021 - 07:53
Normal topic MD simulation by CHARMM form generated files by AMBER
by Thirakorn_pym » Wed, 13/01/2021 - 13:06
1
by Thirakorn_pym
Wed, 13/01/2021 - 13:10
Normal topic invalid command name "gaussian.potential"
by pmerino » Thu, 24/12/2020 - 15:46
1
by tomkeal
Tue, 12/01/2021 - 15:28
Normal topic NEB QM/MM
by pmerino » Thu, 03/12/2020 - 09:24
1
by tomkeal
Tue, 12/01/2021 - 15:19
Normal topic DL-FIND error
by pmerino » Thu, 24/12/2020 - 09:58
1
by pmerino
Mon, 11/01/2021 - 19:56
Normal topic theory=restraint
by pmerino » Mon, 11/01/2021 - 19:55
0
by pmerino
Mon, 11/01/2021 - 19:55
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 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
New posts
No new posts
Hot topic with new posts
Hot topic without new posts
Sticky topic
Locked topic
Subscribe to RSS - Tcl-ChemShell