CP2K tutorial for biochemical systems

[jts2t... at gmail.com]

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
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170719/59214674/attachment.htm>