This comprises the essential input files and scripts necessary for conducting constrained density functional theory (CDFT)-based fitting, as well as Multiscale Reactive Molecular Dynamics/Coarse-Grained Molecular Mechanics (MS-RMD/CG-MM) simulations.
Corresponding paper: J. Chem. Theory Comput. 2025, 21, 17, 8456–8467
Key steps:
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Constrained Density Functional Theory (CDFT) calculations: These were computed using CP2K
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Diabatic and force matching: Codes provided
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Coarse-graining: Using OpenMSCG for multiscale coarse-graining force-matching
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MS-RMD/AA-MM and MS-RMD/CG-MM simulations: LAMMPS patched with RAPTOR and PLUMED
- LAMMPS: main classical MD engine
- RAPTOR: required for reactive molecular dynamics (i.e, where bonding topology can change)
- PLUMED: for enhanced sampling
Additional codes for analyzing RAPTOR output files, and the trajectories themselves can be obtained upon reasonable request.