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A direct method for determination of chemical potential from osmotic molecular dynamics simulations

✍ Scribed by R.L. Rowley; T.D. Shupe; M.W. Schuck

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
675 KB
Volume
104
Category
Article
ISSN
0378-3812

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πŸ“œ SIMILAR VOLUMES

Fragment Molecular Orbital method-based
Fragment Molecular Orbital method-based Molecular Dynamics (FMO-MD) as a simulator for chemical reactions in explicit solvation
✍ Yuto Komeiji; Takeshi Ishikawa; Yuji Mochizuki; Hiroshi Yamataka; Tatsuya Nakano πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 510 KB

## Abstract Fragment Molecular Orbital based‐Molecular Dynamics (FMO‐MD, Komeiji et al., Chem Phys Lett 2003, 372, 342) is an __ab initio__ MD method suitable for large molecular systems. Here, FMO‐MD was implemented to conduct full quantum simulations of chemical reactions in explicit solvation. S