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Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions
(Sociedade Brasileira de Química, 1998-11-01)
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 ...
Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions
(Sociedade Brasileira de Química, 1998-11-01)
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 ...
Monte Carlo thermodynamic and structural properties of the TIP4P water model: Dependence on the computational conditions
(Soc Brasileira Quimica, 1998-11-01)
Classical Monte Carlo simulations were carried out on the NPT ensemble at 25 degrees C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. ...
Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions
(Sociedade Brasileira de Química, 2014)
Chemical potential and free energy of nanoconfined water in Newton black films
(Elsevier Science, 2018-09)
In this work we investigate possible approximations to the free energy and chemical potential of water within a Newton black film as a natural nanoconfinement. As a first step we explore the different approximations in a ...
The water supercooled regime as described by four common water models
(American Institute of Physics, 2013-07)
The temperature scale of simple water models in general does not coincide with the natural one. Therefore, in order to make a meaningful evaluation of different water models, a temperature rescaling is necessary. In this ...
The Eucalyptus Tonoplast Intrinsic Protein (TIP) Gene Subfamily: Genomic Organization, Structural Features, and Expression Profiles
(Frontiers Media Sa, 2016-11-30)
Plant aquaporins are water channels implicated in various physiological processes, including growth, development and adaptation to stress. In this study, the Tonoplast Intrinsic Protein (TIP) gene subfamily of Eucalyptus, ...
Uniaxial-deformation behavior of ice Ih as described by the TIP4P/Ice and mW water models
(American Institute of Physics, 2018-10)
Using molecular dynamics simulations, we assess the uniaxial deformation response of ice Ih as described by two popular water models, namely, the all-atom TIP4P/Ice potential and the coarse-grained mW model. In particular, ...
Effective pair potentials and structure of water
(1999-05-01)
Classical Monte Carlo calculations have been performed in order to investigate the ability of the TIP4P, SPC, and SPCE water models to reproduce the structural features of liquid water. The simulations were carried out in ...