DYNAMO

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DYNAMO是Fortran 90模块库,使用分子动力学(MM)和混合量子力学(QM)/MM势能函数,用于模拟分子体系。
AM1,MNDO和PM3半经验QM哈密顿量
  OPLS-AA MM力场
  能量计算
  几何优化
  寻找过渡态
  反应路径计算
  简正模式分析
  特性计算(电荷和偶极矩)
  分子动力学计算
  Langevin动力学计算
  蒙特卡罗(Monte Carlo)计算
  各种“软”几何结构限制
  各种分析工具