Open AccessThe computation of free energy of TIP4P water using expanded ensemble method
Author(s) -
Zhen Sheng,
Junwei Liu
Publication year - 2003
Publication title -
wuli xuebao
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.