/tools/topo-tools-scripts
topo-tools-scripts
rociomer/topo-tools-scripts
11 stars2 forksTclAdded February 8, 2026
summary
The 'topo-tools-scripts' repository provides scripts for preparing input files for molecular dynamics simulations of gases in MOF-74 analogues. It focuses on generating LAMMPS input files for simulating the adsorption of methane and carbon dioxide in metal-organic frameworks using a DFT-derived force field.
description
Scripts for preparing input files for molecular dynamics simulations of gases in MOF-74 analogues using the DFT-derived force field in LAMMPS.
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