Development of a ReaxFF Reactive Force Field for ternary phosphate-based bioactive glasses: input and analysis codes

Input and analysis codes to accompany the paper "Development of a ReaxFF Reactive Force Field for ternary phosphate-based bioactive glasses". Not all output files are included for space reasons, but the files given are sufficient to reproduce the methodology in the paper.Abstract of paper:...

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Bibliographic Details
Main Authors: Zohreh Fallah, Jamieson Christie
Format: Default Text
Published: 2023
Subjects:
molecular dynamics
reactive potentials
phosphate glass
reactive force field
Online Access:https://dx.doi.org/10.17028/rd.lboro.24100809.v1
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