[gmx-users] Re: Ligt-controlled MD - gmx-users Digest, Vol 57, Issue 58
ggroenh at gwdg.de
Mon Jan 19 11:57:30 CET 2009
As Mark pointed out, light-induced chemistry is hard to model with a
purely classical MM forcefield.
QM/MM offers (limited) possibilities for photochemistry in condensed
You can check if what we have done would be translatable into the type
of problem you wish to study. Check for instance
PLoS computational biology, 4 (2008), e1000034.
Journal of Americal Chemical Society, 130 (2008), 3250-3251
Journal of Americal Chemical Society, 129 (2007), 6812-6819.
plus the QM/MM links on my website (below)
MPI biophysical chemistry
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