WFRF:(Brandsdal Bjørn O.)
Search: WFRF:(Brandsdal Bjørn O.) > Molecular dynamics ...
- 8 of 8
- Previous record
- Next record
- To hitlist
- Åqvist, JohanUppsala University (author)
Molecular dynamics simulations of water and biomolecules wit a Monte Carlo constant pressure algorithm
- Article/chapterEnglish2004
Publisher, publication year, extent ...
- Elsevier,2004
- printrdacarrier
Numbers
- LIBRIS-ID:oai:DiVA.org:lnu-51107
- https://urn.kb.se/resolve?urn=urn:nbn:se:lnu:diva-51107URI
- https://doi.org/10.1016/j.cplett.2003.12.039DOI
Supplementary language notes
- Language:English
- Summary in:English
Part of subdatabase
- SwePubSwePub
Classification
Notes
- 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.
Subject headings and genre
- NATURVETENSKAP Kemi Teoretisk kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences Theoretical Chemistry hsv//eng
- Fysikalisk kemi
- Physical Chemistry
Added entries (persons, corporate bodies, meetings, titles ...)
- Wennerström, PetraUppsala University (author)
- Nervall, MartinUppsala University (author)
- Bjelic, SinisaUppsala University(Swepub:lnu)sibjaa (author)
- Brandsdal, Bjørn O.Uppsala University (author)
- Uppsala University (creator_code:org_t)
Related titles
- In:Chemical Physics Letters: Elsevier384:4-6, s. 288-2940009-26141873-4448
Internet link
Find in a library
- Chemical Physics Letters (Search for host publication in LIBRIS)
To the university's database
- 8 of 8
- Previous record
- Next record
- To hitlist
Find more in SwePub
- By the author/editor
- Åqvist, Johan
- Wennerström, Pet ...
- Nervall, Martin
- Bjelic, Sinisa
- Brandsdal, Bjørn ...
- About the subject
-
- NATURAL SCIENCES
- NATURAL SCIENCES
- and Chemical Science ...
- and Theoretical Chem ...
- Articles in the publication
- Chemical Physics ...
- By the university
- Linnaeus University
Search outside SwePub
- Extend your search to:
- Google Book Search
- Google Scholar
Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.
- Copyright © LIBRIS - National Library Systems
- LIBRIS.kb.se
