Sampling the isothermal-isobaric ensemble by Langevin dynamics
نویسندگان
چکیده
منابع مشابه
Proper Statistical Sampling in Isothermal-Isobaric Discrete-Time Molecular Dynamics
Molecular Dynamics simulations always involve a discretization of time, but the discrete-time behavior is increasingly different from that of the continuous-time physical equations as the time step is increased. This fact creates a dilemma for any simulation of a dynamical system: Use a small time step, resulting in dynamics that resemble continuoustime behavior at the expense of efficiency; or...
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We have developed a time-reversible rigid-body (rRB) molecular dynamics algorithm in the isothermal-isobaric (NPT) ensemble. The algorithm is an extension of rigid-body dynamics [Matubayasi and Nakahara, J Chem Phys 1999, 110, 3291] to the NPT ensemble on the basis of non-Hamiltonian statistical mechanics [Martyna, G. J. et al., J Chem Phys 1994, 101, 4177]. A series of MD simulations of water ...
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Petr Lazar,1,* Tomáš Bučko,2,3,† and Jürgen Hafner4 1Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacky University Olomouc, Tr. 17. Listopadu 12, 771 46 Olomouc, Czech Republic 2Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University in Bratislava, Ilkovičova 6, SK-84215 Bratislava, Slo...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2016
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4944909