[gmx-users] Re: Ligt-controlled MD - gmx-users Digest, Vol 57, Issue 58

[ggroenh]

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  
phases.

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)

Best,

Gerrit

--
Gerrit Groenhof
MPI biophysical chemistry
Goettingen
Germany
http://wwwuser.gwdg.de/~ggroenh/