%0 Journal Article
%T The computation of free energy of TIP4P water using expanded ensemble method<br>利用扩展系综法计算水的自由能
%A Sheng Zheng-Mao
%A Luo Jun-Wei
%A <br>盛正卯
%A 骆军委
%J 物理学报
%D 2003
%I 
%X 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.
%K free energy
%K TIP4P water Model
%K expanded ensemble
%K molecular dynamics simulation
%K water molecular cluster<br>自由能，
%K TIP4P水模型，
%K 扩展系综，
%K 分子动力学模拟，
%K 水分子团
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=F8030E26C77C6E4C&yid=D43C4A19B2EE3C0A&vid=286FB2D22CF8D013&iid=9CF7A0430CBB2DFD&sid=7A7453796E7FDFFB&eid=E7CA8C097E344C0D&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=23