Eurecon: Equidistant uniform rigid-body ensemble constructor
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چکیده
منابع مشابه
Rigid-body dynamics in the isothermal-isobaric ensemble: A test on the accuracy and computational efficiency
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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ژورنال
عنوان ژورنال: Journal of Molecular Graphics and Modelling
سال: 2018
ISSN: 1093-3263
DOI: 10.1016/j.jmgm.2018.01.015