Rigid-body dynamics in the isothermal-is
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Wataru Shinoda; Masuhiro Mikami
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Article
📅
2003
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John Wiley and Sons
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English
⚖ 166 KB
## Abstract 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 st