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中国物理学会期刊

利用扩展系综法计算水的自由能

CSTR: 32037.14.aps.52.2342

The computation of free energy of TIP4P water using expanded ensemble method

CSTR: 32037.14.aps.52.2342
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  • 利用扩展系综法得到了正则系综下水的TIP4P模型的自由能值为-21.485±0.035kJ/mol, 并与其他方法所得的结果作了比较.提出了选择该方法中关键参数(平衡因子)的有效方法, 并讨论了该方法的可移植性.

     

    The free energy of the TIP4P water is computed by expanded ensemble method,which allows us to calculate absolute free energies with a high precision for arbitrary systems using a relative simple computational scheme.The free energy of NVT ensemble of TIP4P water is -21.485±0.035kJ/mol,which is in accordance with the r esults obtained by using other method.A method for choosing crucial parameters ( balance factors)is proposed.

     

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