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

Sheng Zheng-Mao | Zendy; JunWei Luo | Zendy

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

Author(s) -

Sheng Zheng-Mao,

JunWei Luo

Publication year - 2003

Publication title -

acta physica sinica

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.199

H-Index - 47

ISSN - 1000-3290

DOI - 10.7498/aps.52.2342

Subject(s) - computation , water model , energy (signal processing) , simple (philosophy) , energy balance , statistical physics , physics , computer science , thermodynamics , molecular dynamics , algorithm , quantum mechanics , philosophy , epistemology

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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