|
Welcome to the ChemShell forum
|
|
1
|
1225
|
13 September 2022
|
|
Error 88 in DL_POLY_4 with Larger QM Region in QM/MM (legend Array Exceeded)
|
|
6
|
7
|
13 June 2025
|
|
Problems reading CHARMM topology and parameter files with PyChemShell
|
|
0
|
307
|
21 October 2024
|
|
Issue with Convergence Criteria upon Job Restart in DL-FIND/ORCA
|
|
1
|
435
|
30 August 2024
|
|
Umbrella sampling using Tcl-ChemShell
|
|
0
|
211
|
7 August 2024
|
|
Error when reading .c file
|
|
0
|
356
|
12 July 2024
|
|
Py-ChemShell ./test FAILED
|
|
5
|
514
|
11 July 2024
|
|
¿How can I use psi4 in chemshell?
|
|
1
|
312
|
5 July 2024
|
|
QM/MM Geometry Optimization Error in ORCA Interface
|
|
0
|
612
|
17 June 2024
|
|
Compiling Py-ChemShell-23.0.1 on RHEL Compatible OS
|
|
22
|
690
|
4 June 2024
|
|
Running ORCA in parallel with CHEMSHELL mpi version
|
|
2
|
397
|
30 May 2024
|
|
Unusual point charges in charge shifting method
|
|
1
|
374
|
9 May 2024
|
|
Problems compiling tcl-chemshell
|
|
0
|
431
|
24 April 2024
|
|
What is the license for the py-chemshell code?
|
|
2
|
340
|
4 April 2024
|
|
Error in running hybrid qm/mm calculation in tcl-chemshell
|
|
0
|
324
|
22 March 2024
|
|
Unable to install tcl-chemshell(v3.7.1)
|
|
3
|
432
|
28 February 2024
|
|
Py-chemshell 21.0.3 test
|
|
15
|
706
|
19 July 2023
|
|
Dealing with dummy atoms from Amber in ChemShell
|
|
0
|
672
|
14 July 2023
|
|
Chemshell 21.0.3 compilation problem
|
|
2
|
666
|
21 June 2023
|
|
Rate calculations with Py-ChemShell
|
|
2
|
662
|
6 June 2023
|
|
Parallel build validation of Tcl-Chemshell
|
|
3
|
608
|
2 June 2023
|
|
Frequency calculations
|
|
0
|
564
|
25 May 2023
|
|
Potential issue with chemsh --debug flag in Py-ChemShell 21.0.2 parallel version
|
|
1
|
596
|
27 February 2023
|
|
Convert cluster object back to cif
|
|
1
|
406
|
13 February 2023
|
|
Bash: chemsh: command not found
|
|
2
|
505
|
6 January 2023
|
|
Tool for automatically adding hydrogen atoms to dangling bonds
|
|
1
|
1369
|
8 November 2022
|
|
Gradient calculation in Tcl-ChemShell
|
|
2
|
533
|
3 November 2022
|
|
Compiling Py-ChemShell 21.0 without pip
|
|
0
|
594
|
20 October 2022
|