On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations
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Author / Producer
Date
2012-02-05
Publication Type
Journal Article
ETH Bibliography
yes
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Publication status
published
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Book title
Journal / series
Volume
33 (4)
Pages / Article No.
363 - 378
Publisher
Wiley
Event
Edition / version
Methods
Software
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Date collected
Date created
Subject
QM/MM; Molecular dynamics; Force field; OM3; Boundary conditions; BLUF
Organisational unit
03304 - Van Gunsteren, Wilfred F. (emeritus)
Notes
Received 1 July 2011, Revised 10 September 2011, Accepted 11 September 2011, Published online 19 December 2011.