Data from "Development of AMBER-Compliant Transferable Force Field Parameters for Polytetrafluoroethylene"
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This dataset contains data related to the publication "Development of AMBER-Compliant Transferable Force Field Parameters for Polytetrafluoroethylene," by Orhan Kaya et al., 2024. In this work, we introduce a new force field parameter set for Polytetrafluoroethylene (PTFE). We have converted the AMBER parameter set to parameters compatible with two industrial-level simulation codes, GROMACS and LAMMPS. The parameter sets represent a significant improvement over existing models in the literature, offering high accuracy and reliability for simulating PTFE and facilitating a better understanding of its behavior at the molecular level.
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Kaya, Orhan创建时间：
2024-10-05
