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