Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions
Classical Monte Carlo simulations were carried out on the NPT ensemble at 25°C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. Phys., 79 (1983) 926] to reproduce the newest structural picture of liquid water. The resu...
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
1998-11-01
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| Series: | Química Nova |
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| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421998000600004 |