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Welcome to the ChemShell forum
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1
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1272
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13 September 2022
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Units in MD trajectory file
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1
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15
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15 June 2026
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Dealing with dummy atoms from Amber in ChemShell
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1
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727
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15 June 2026
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Questions about CHARMM Drude/SWM4 water treatment in ChemShell POLCOS
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0
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17
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24 May 2026
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Failed activating instanton calculation using qts=true
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0
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14
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6 May 2026
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Py-ChemShell interface inquiry
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4
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103
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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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48
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24 February 2026
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TDDFT with Turbomole
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2
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78
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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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73
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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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54
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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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55
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20 August 2025
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Tcl-ChemShell + ORCA QM/MM job stops before ORCA launches — “@%FORMAT(3E24.16) / 18” message
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0
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68
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26 June 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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49
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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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142
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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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357
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21 October 2024
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Issue with Convergence Criteria upon Job Restart in DL-FIND/ORCA
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1
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509
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30 August 2024
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Umbrella sampling using Tcl-ChemShell
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0
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236
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7 August 2024
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Error when reading .c file
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0
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374
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12 July 2024
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Py-ChemShell ./test FAILED
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5
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625
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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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332
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5 July 2024
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QM/MM Geometry Optimization Error in ORCA Interface
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0
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660
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17 June 2024
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Compiling Py-ChemShell-23.0.1 on RHEL Compatible OS
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22
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1001
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4 June 2024
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Running ORCA in parallel with CHEMSHELL mpi version
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2
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452
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30 May 2024
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Unusual point charges in charge shifting method
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1
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406
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9 May 2024
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Problems compiling tcl-chemshell
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0
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448
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24 April 2024
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What is the license for the py-chemshell code?
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2
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362
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4 April 2024
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Error in running hybrid qm/mm calculation in tcl-chemshell
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0
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356
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22 March 2024
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Unable to install tcl-chemshell(v3.7.1)
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3
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500
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28 February 2024
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Py-chemshell 21.0.3 test
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15
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862
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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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706
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21 June 2023
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