CP2K tutorial for biochemical systems

jts2t... at gmail.com jts2t... at gmail.com
Wed Jul 19 11:34:52 UTC 2017

Hi Dries,

I have read the tutorial and wonder how could I show the advantage of QMMM 
calculation over MM calculation. Should I run a complete MM simulation and 
compare the two results ? I notice that you said in the tutorial that the 
reaction is not achieved in the simulation. Does that mean QMMM method 
doesn't work in this simulation ? 

在 2017年7月18日星期二 UTC+8下午2:49:11,Dries Van Rompaey写道:
> Hi cp2k-users,
> After experimenting with cp2k for a while I have written down a short 
> tutorial on how to use cp2k for biochemical systems. The tutorial covers 
> the setup of an enzyme system with ambertools followed by equilibration 
> with cp2k at the MM level, after which we move the system to QM/MM for 
> metadynamics simulations of an enzymatic reaction. I am far from an expert 
> myself, but I thought this might be useful to people starting out. If you 
> spot any mistakes or something that could be improved, please let me know. 
> The tutorial can be found at https://driesvr.github.io/Tutorials/.
> Kind regards
> Dries
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