Force Fields

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

In this chapter, we discuss only basic functional expressions of the potential energy function, emphasizing the simple forms typically used for biomolecules. For biomolecular systems, computational speed is premium, and the use of more complex terms (higher-order expansions, cross terms, etc.), as employed for accurate modeling of smaller systems, is not practical. The next chapter discusses important topics related to this computational complexity of the nonbonded terms: spherical cutoff techniques, fast electrostatic evaluation techniques (Ewald and fast multipoles), and implicit solvation alternatives.

Original languageEnglish (US)
Title of host publicationInterdisciplinary Applied Mathematics
PublisherSpringer Nature
Pages265-298
Number of pages34
DOIs
StatePublished - 2010

Publication series

NameInterdisciplinary Applied Mathematics
Volume21
ISSN (Print)0939-6047
ISSN (Electronic)2196-9973

Keywords

  • Bond Angle
  • Force Field
  • Harmonic Potential
  • Morse Potential
  • Potential Energy Function

ASJC Scopus subject areas

  • Applied Mathematics
  • Computational Mathematics
  • Computational Theory and Mathematics
  • Management Science and Operations Research

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