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About the Py-ChemShell category
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0
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333
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13 September 2022
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Failed activating instanton calculation using qts=true
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0
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21
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6 May 2026
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Py-ChemShell interface inquiry
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4
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117
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20 March 2026
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Md_analysis.py crashing in ChemShell 25.0.2 (P450 tutorial)
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0
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59
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24 February 2026
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TDDFT with Turbomole
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2
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88
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14 January 2026
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Issue with p450 qmmm tutorial
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2
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86
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13 January 2026
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How can I obtain Py-ChemShell?
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1
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66
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1 December 2025
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PyChemShell issue with N-terminal Gly or Pro residues
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1
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65
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20 August 2025
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Subject: ChemShell Solvation Error: unknown residue type TER from psfgen (NAMD 3.0)
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0
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57
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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
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151
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20 June 2025
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Problems reading CHARMM topology and parameter files with PyChemShell
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0
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361
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21 October 2024
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Py-ChemShell ./test FAILED
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5
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631
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11 July 2024
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¿How can I use psi4 in chemshell?
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1
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333
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5 July 2024
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Compiling Py-ChemShell-23.0.1 on RHEL Compatible OS
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22
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1011
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4 June 2024
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What is the license for the py-chemshell code?
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2
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366
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4 April 2024
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Py-chemshell 21.0.3 test
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15
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867
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19 July 2023
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Chemshell 21.0.3 compilation problem
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2
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711
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21 June 2023
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Rate calculations with Py-ChemShell
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2
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719
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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
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640
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27 February 2023
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Convert cluster object back to cif
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1
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428
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13 February 2023
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Compiling Py-ChemShell 21.0 without pip
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0
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628
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20 October 2022
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