Py-ChemShell
Topic | Replies | Views | Activity | |
---|---|---|---|---|
About the Py-ChemShell category
|
![]() |
0 | 318 | 13 September 2022 |
Subject: ChemShell Solvation Error: unknown residue type TER from psfgen (NAMD 3.0)
|
![]() |
0 | 9 | 24 June 2025 |
Error 88 in DL_POLY_4 with Larger QM Region in QM/MM (legend Array Exceeded)
|
![]() ![]() |
8 | 32 | 20 June 2025 |
Problems reading CHARMM topology and parameter files with PyChemShell
|
![]() |
0 | 314 | 21 October 2024 |
Py-ChemShell ./test FAILED
|
![]() ![]() ![]() ![]() |
5 | 517 | 11 July 2024 |
¿How can I use psi4 in chemshell?
|
![]() ![]() |
1 | 314 | 5 July 2024 |
Compiling Py-ChemShell-23.0.1 on RHEL Compatible OS
|
![]() ![]() |
22 | 692 | 4 June 2024 |
What is the license for the py-chemshell code?
|
![]() ![]() |
2 | 341 | 4 April 2024 |
Py-chemshell 21.0.3 test
|
![]() ![]() ![]() ![]() |
15 | 709 | 19 July 2023 |
Chemshell 21.0.3 compilation problem
|
![]() ![]() |
2 | 668 | 21 June 2023 |
Rate calculations with Py-ChemShell
|
![]() ![]() |
2 | 665 | 6 June 2023 |
Potential issue with chemsh --debug flag in Py-ChemShell 21.0.2 parallel version
|
![]() ![]() |
1 | 598 | 27 February 2023 |
Convert cluster object back to cif
|
![]() ![]() |
1 | 407 | 13 February 2023 |
Compiling Py-ChemShell 21.0 without pip
|
![]() |
0 | 595 | 20 October 2022 |