|
Welcome to the ChemShell forum
|
|
1
|
1289
|
13 September 2022
|
|
DL_POLY limitation with CHARMM Drude torsions in ChemShell polarizable QM/MM
|
|
0
|
48
|
9 July 2026
|
|
Units in MD trajectory file
|
|
1
|
54
|
15 June 2026
|
|
Dealing with dummy atoms from Amber in ChemShell
|
|
1
|
754
|
15 June 2026
|
|
Questions about CHARMM Drude/SWM4 water treatment in ChemShell POLCOS
|
|
0
|
42
|
24 May 2026
|
|
Failed activating instanton calculation using qts=true
|
|
0
|
43
|
6 May 2026
|
|
Py-ChemShell interface inquiry
|
|
4
|
150
|
20 March 2026
|
|
Md_analysis.py crashing in ChemShell 25.0.2 (P450 tutorial)
|
|
0
|
78
|
24 February 2026
|
|
TDDFT with Turbomole
|
|
2
|
120
|
14 January 2026
|
|
Issue with p450 qmmm tutorial
|
|
2
|
121
|
13 January 2026
|
|
How can I obtain Py-ChemShell?
|
|
1
|
93
|
1 December 2025
|
|
PyChemShell issue with N-terminal Gly or Pro residues
|
|
1
|
86
|
20 August 2025
|
|
Tcl-ChemShell + ORCA QM/MM job stops before ORCA launches — “@%FORMAT(3E24.16) / 18” message
|
|
0
|
90
|
26 June 2025
|
|
Subject: ChemShell Solvation Error: unknown residue type TER from psfgen (NAMD 3.0)
|
|
0
|
67
|
24 June 2025
|
|
Error 88 in DL_POLY_4 with Larger QM Region in QM/MM (legend Array Exceeded)
|
|
8
|
192
|
20 June 2025
|
|
Problems reading CHARMM topology and parameter files with PyChemShell
|
|
0
|
381
|
21 October 2024
|
|
Issue with Convergence Criteria upon Job Restart in DL-FIND/ORCA
|
|
1
|
557
|
30 August 2024
|
|
Umbrella sampling using Tcl-ChemShell
|
|
0
|
251
|
7 August 2024
|
|
Error when reading .c file
|
|
0
|
394
|
12 July 2024
|
|
Py-ChemShell ./test FAILED
|
|
5
|
654
|
11 July 2024
|
|
¿How can I use psi4 in chemshell?
|
|
1
|
352
|
5 July 2024
|
|
QM/MM Geometry Optimization Error in ORCA Interface
|
|
0
|
683
|
17 June 2024
|
|
Compiling Py-ChemShell-23.0.1 on RHEL Compatible OS
|
|
22
|
1050
|
4 June 2024
|
|
Running ORCA in parallel with CHEMSHELL mpi version
|
|
2
|
500
|
30 May 2024
|
|
Unusual point charges in charge shifting method
|
|
1
|
435
|
9 May 2024
|
|
Problems compiling tcl-chemshell
|
|
0
|
460
|
24 April 2024
|
|
What is the license for the py-chemshell code?
|
|
2
|
382
|
4 April 2024
|
|
Error in running hybrid qm/mm calculation in tcl-chemshell
|
|
0
|
381
|
22 March 2024
|
|
Unable to install tcl-chemshell(v3.7.1)
|
|
3
|
524
|
28 February 2024
|
|
Py-chemshell 21.0.3 test
|
|
15
|
895
|
19 July 2023
|