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

Sam Broderick waveman68 at gmail.com
Wed Jun 8 09:32:22 UTC 2022


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


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

You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/2a4f6d7b-283b-457f-9ce4-8e3c3ade614dn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220608/b803490e/attachment-0001.htm>

More information about the CP2K-user mailing list