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Welcome to the ChemShell forum

This forum is for discussion of the ChemShell multiscale computational chemistry
environment. For more information on the ChemShell project, please visit
www.chemshell.org 1 924 Sep 2022 Problems reading CHARMM topology and parameter
files with PyChemShell
Py-ChemShell
0 10 5d Issue with Convergence Criteria upon Job Restart in DL-FIND/ORCA

1 147 30 Aug Umbrella sampling using Tcl-ChemShell
Tcl-ChemShell
0 57 7 Aug Error when reading .c file
Tcl-ChemShell
0 122 12 Jul Py-ChemShell ./test FAILED
Py-ChemShell
5 187 11 Jul ¿How can I use psi4 in chemshell?
Py-ChemShell
1 154 5 Jul QM/MM Geometry Optimization Error in ORCA Interface
Tcl-ChemShell
0 189 17 Jun Compiling Py-ChemShell-23.0.1 on RHEL Compatible OS
Py-ChemShell
22 333 4 Jun Running ORCA in parallel with CHEMSHELL mpi version

2 185 30 May Unusual point charges in charge shifting method
Tcl-ChemShell
1 173 9 May Problems compiling tcl-chemshell
Tcl-ChemShell
0 273 24 Apr What is the license for the py-chemshell code?
Py-ChemShell
2 177 4 Apr Error in running hybrid qm/mm calculation in tcl-chemshell
Tcl-ChemShell
0 182 22 Mar Unable to install tcl-chemshell(v3.7.1)
Tcl-ChemShell
3 256 28 Feb Py-chemshell 21.0.3 test
Py-ChemShell
15 442 Jul 2023 Dealing with dummy atoms from Amber in ChemShell
Tcl-ChemShell
0 390 Jul 2023 Chemshell 21.0.3 compilation problem
Py-ChemShell
2 414 Jun 2023 Rate calculations with Py-ChemShell
Py-ChemShell
2 486 Jun 2023 Parallel build validation of Tcl-Chemshell
Tcl-ChemShell
3 402 Jun 2023 Frequency calculations
Tcl-ChemShell
0 389 May 2023 Potential issue with chemsh –debug flag in Py-ChemShell 21.0.2
parallel version
Py-ChemShell
1 450 Feb 2023 Convert cluster object back to cif
Py-ChemShell
1 287 Feb 2023 Bash: chemsh: command not found
Tcl-ChemShell
2 360 Jan 2023 Tool for automatically adding hydrogen atoms to dangling bonds

1 1.1k Nov 2022 Gradient calculation in Tcl-ChemShell
Tcl-ChemShell
2 397 Nov 2022 Compiling Py-ChemShell 21.0 without pip
Py-ChemShell
0 426 Oct 2022


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