[CP2K-user] [CP2K:17097] Re: CP2K tutorial for biochemical systems

[Sam Broderick]

Hi

I love Dries' comic-like molecules. Does anyone know what he used to do 
this?

Thanks
Sam

On Wednesday, May 11, 2022 at 12:18:16 PM UTC+2 qingh... at gmail.com wrote:

> 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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