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Molecular dynamics simulations of water and biomolecules wit a Monte Carlo constant pressure algorithm
Uppsala University.
Uppsala University.
Uppsala University.
Uppsala University.ORCID iD: 0000-0002-9300-614X
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2004 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 384, no 4-6, p. 288-294Article in journal, Letter (Refereed) Published
Abstract [en]

A mixed molecular dynamics/Monte Carlo (MD/MC) algorithm for constant pressure simulations of arbitrary molecular systems is examined. Calculations are reported at ambient and high pressures both for liquid water systems and for a chemical reaction step in a solvated enzyme utilizing empirical valence bond potentials. The present method reproduces earlier reported results well and is computationally efficient since it does not require the virial to be evaluated at each MD step. It is also found that the effects of introducing MC volume steps on the dynamics of the system are negligible provided that the volume step sizes and updating frequencies are appropriately chosen.

Place, publisher, year, edition, pages
Elsevier, 2004. Vol. 384, no 4-6, p. 288-294
National Category
Theoretical Chemistry
Research subject
Chemistry, Physical Chemistry
Identifiers
URN: urn:nbn:se:lnu:diva-51107DOI: 10.1016/j.cplett.2003.12.039OAI: oai:DiVA.org:lnu-51107DiVA, id: diva2:913267
Available from: 2016-03-21 Created: 2016-03-21 Last updated: 2018-02-26Bibliographically approved

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Bjelic, Sinisa

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