Sökning: onr:"swepub:oai:DiVA.org:lnu-51107" > Molecular dynamics ...
Fältnamn | Indikatorer | Metadata |
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000 | 02161naa a2200349 4500 | |
001 | oai:DiVA.org:lnu-51107 | |
003 | SwePub | |
008 | 160321s2004 | |||||||||||000 ||eng| | |
024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:lnu:diva-511072 URI |
024 | 7 | a https://doi.org/10.1016/j.cplett.2003.12.0392 DOI |
040 | a (SwePub)lnu | |
041 | a engb eng | |
042 | 9 SwePub | |
072 | 7 | a ref2 swepub-contenttype |
072 | 7 | a art2 swepub-publicationtype |
100 | 1 | a Åqvist, Johanu Uppsala University4 aut |
245 | 1 0 | a Molecular dynamics simulations of water and biomolecules wit a Monte Carlo constant pressure algorithm |
264 | 1 | b Elsevier,c 2004 |
338 | a print2 rdacarrier | |
520 | a 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. | |
650 | 7 | a NATURVETENSKAPx Kemix Teoretisk kemi0 (SwePub)104072 hsv//swe |
650 | 7 | a NATURAL SCIENCESx Chemical Sciencesx Theoretical Chemistry0 (SwePub)104072 hsv//eng |
653 | a Fysikalisk kemi | |
653 | a Physical Chemistry | |
700 | 1 | a Wennerström, Petrau Uppsala University4 aut |
700 | 1 | a Nervall, Martinu Uppsala University4 aut |
700 | 1 | a Bjelic, Sinisau Uppsala University4 aut0 (Swepub:lnu)sibjaa |
700 | 1 | a Brandsdal, Bjørn O.u Uppsala University4 aut |
710 | 2 | a Uppsala University4 org |
773 | 0 | t Chemical Physics Lettersd : Elsevierg 384:4-6, s. 288-294q 384:4-6<288-294x 0009-2614x 1873-4448 |
856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:lnu:diva-51107 |
856 | 4 8 | u https://doi.org/10.1016/j.cplett.2003.12.039 |
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