MFM-300 GROMACS MD files

Files for molecular dynamics simulations of MFM-300(M) (M=Al, Ga, In) metal-organic frameworks with embedded TEMPO nitroxide radical.

Prerequisites for MD

• GROMACS 2016 molecular dynamics package
• GNU make
• coreutils, sed, awk
• python, numpy, matplotlib (for analysis scripts)

Prerequisites for topology generator

• ASE
• pymatgen
• MDAnalysis
• networkx
• PyCifRW
• CP2K
• AmberTools 18
• ACPYPE (optional)