On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations
van Gunsteren, Wilfred F.
- Journal Article
Journal / seriesJournal of computational chemistry
Pages / Article No.
SubjectQM/MM; Molecular dynamics; Force field; OM3; Boundary conditions; BLUF
Organisational unit03304 - Van Gunsteren, Wilfred F. (emeritus)
NotesReceived 1 July 2011, Revised 10 September 2011, Accepted 11 September 2011, Published online 19 December 2011.
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