├── Chemshell-protein-setup.sh ├── QM-MM-opt-amber.chm ├── QMregiondefine.chm ├── README.md ├── actregiondefine.chm ├── addatoms.chm ├── amber-chemshell-prep.chm ├── animate-freq.py ├── chemshell-listprep-version2.py ├── chemshell-listprep.py ├── constraints-onlytip3.tcl ├── constraints.tcl ├── delatoms.chm ├── deleteMMCharges.py ├── ions.mdp ├── listprep-foramber.py ├── minim.mdp ├── nvt.mdp ├── orca-chemsh-withimage-withbs-sloppyHS.tcl ├── orca-chemsh-withimage-withbs.tcl ├── par_all36_prot.prm ├── parse_amber.tcl ├── procs.tcl ├── proper-PDBwrite.chmfile ├── psfcreate.sh ├── psfgen-template.tcl ├── qmedit.sh ├── qmregionupdate.py ├── select.tcl └── top_all36_prot.rtf /Chemshell-protein-setup.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/RagnarB83/chemshell-QMMM-protein-setup/HEAD/Chemshell-protein-setup.sh -------------------------------------------------------------------------------- /QM-MM-opt-amber.chm: 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