Author:
Sheng Zheng-Mao ,Luo Jun-Wei ,
Abstract
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.
Publisher
Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
Subject
General Physics and Astronomy
Cited by
2 articles.
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