[CP2K-user] [CP2K:16949] Re: CP2K tutorial for biochemical systems

[qingh...@gmail.com]

Hello Dries, 

Thanks for your tutorial! Could you please comment on changing ZERO LJ 
parameters to "0.3019 0.047"?
Have you done some tests on it? What's the effects of the modification on 
water itself? Thanks a lot!

All the best,
Qinghua

On Tuesday, July 18, 2017 at 8:49:11 AM UTC+2 Dries Van Rompaey wrote:

> 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/ as well 
> as on the main cp2k wiki: https://www.cp2k.org/howto:biochem_qmmm. 
>
> Kind regards
>
> Dries
>
>
>

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