PyPE_RESP:一个工具,以促进和标准化RESP收费的衍生

Marco Lapsien1, Michele Bonus1, Lianne Gahan2

  • 1Institute for Pharmaceutical and Medicinal Chemistry & Bioeconomy Science Center (BioSC), Heinrich Heine University Düsseldorf, 40225 Düsseldorf, Germany.

概括

PyPE_RESP是一个新的工具,用于通过限制电静电位 (RESP) 方法来导出部分原子电荷. 它简化了分子模拟和力场的充电配件,增强了计算化学工作流.

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