CHARMM Script VS Code Extension

Comprehensive syntax highlighting for CHARMM (Chemistry at HARvard Macromolecular Mechanics) input scripts.

Features

This extension provides extensive syntax highlighting for CHARMM .inp and .str files, covering:

Main Commands: DYNA, MINI, ENER, VIBR, CORR, TRAJ, etc.
Dynamics: NOSE, SHAKE, MTS, TAMD, TMD, REPLICA, DOMDEC, dynamics options
Energy: BLOC, MMFP, CONS, PERT, energy terms (bond, angle, dihedral, vdw, elec, etc.)
Structure: READ, GENE, PATC, DELE, RENA, JOIN, DRUD, LONE
Coordinates: COOR subcommands (init, copy, rotate, translate, rms, stat, etc.)
I/O: OPEN, CLOSE, READ, WRITE, PRINT, TRAJ, file formats
Analysis: ANAL, CORREL, NMR, NOE, RDC, ESTATS
Solvation: GBMV, GBSW, PBEQ, EEF1, SASA, IMAGE, CRYSTAL
QM/MM: QUANTUM, GAMESS, GAUSSIAN, QCHEM, SCCDFTB, DRUDE, CHEQ
Miscellaneous: BLADE, OPENMM, DOMDEC, MC, CSA, EMAP, etc.

Control Flow: IF/THEN/ELSE/ENDIF, GOTO, LABEL, STREAM, RETURN, STOP
Variables: @variable references and ?query variables
Operators: .EQ., .NE., .LT., .GT., .LE., .GE., .AND., .OR., .NOT.
Selection Keywords: SELE, END, SEGID, RESID, RESN, ATOM, TYPE, .AROUND., .BONDED.
Storage: SET, DEFINE, CALC, SCALAR
Constants: Integer, float, scientific notation, boolean values
Comments: ! line comments and * title lines

.inp - CHARMM input files
.str - CHARMM stream files
.rtf - Residue Topology Files (RESI, MASS, ATOM, BOND, ANGL, DIHE, IMPR, etc.)
.prm - Parameter files (ATOMS, BONDS, ANGLES, DIHEDRALS, NONBONDED, etc.)
.crd - Coordinate files
.psf - Protein Structure Files (!NATOM, !NBOND, !NTHETA, etc.)

Clone this repository
Copy to your VS Code extensions folder:
- Windows: %USERPROFILE%\.vscode\extensions\
- macOS/Linux: ~/.vscode/extensions/
Restart VS Code

npm install -g @vscode/vsce
vsce package

Major enhancement release:

Initial alpha release

Original extension by Truman-Xu
Enhanced with comprehensive command coverage based on CHARMM source code analysis
Additional keywords contributed by Stanislav Cherepanov

MIT License