Molecular dynamics simulations of water using a floating polynomial force field and an interpolating electrostatic field representation.
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.
Cachau
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Structural Biochemistry Program, Frederick Biomedical Supercomputing Center, PRI/Dyn Corp., National Cancer Institute-Frederick Cancer Research, and Development Center, MD 21702-1201.
D000465:Algorithms; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003198:Computer Simulation; D004563:Electrochemistry; D006860:Hydrogen Bonding; D008956:Models, Chemical; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D014867:Water