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• W2023106768 abstract "The ability to accurately describe the force field of a molecule is of great importance in spectroscopic and drug design studies. However, the fitting of accurate potential energy functions has proved to be a highly complex task. The description through a simple generic formula of all conformations of a molecule has proved to be a seldom reliable procedure, while more complex representations are increasingly difficult to fit, slower to compute, and difficult to program. In this work, alternative procedures are explored: (1) the intramolecular force fields are expanded in a floating polynomial representation; (2) a fast treatment for the non-bonded interactions is applied. The advantage of these treatments is in their ability to describe highly accurate representations of molecules in a very efficient manner. The main difficulty is a heavy trade off in computer memory usage. Some of the more frequently used force fields for water, and a first principle force field are used as a test of these techniques." @default.
• W2023106768 created "2016-06-24" @default.
• W2023106768 creator A5035912918 @default.
• W2023106768 date "1994-08-01" @default.
• W2023106768 modified "2023-09-27" @default.
• W2023106768 title "Molecular dynamics simulations of water using a floating polynomial force field and an interpolating electrostatic field representation" @default.
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• W2023106768 doi "https://doi.org/10.1016/0301-4622(94)00043-3" @default.
• W2023106768 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/7919033" @default.
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