[gmx-users] QM/MM run tips or tutorials (Bogdanov, Vladimir)

[Groenhof, Gerrit]

Dear Vlad,

Tutorials can be found at http://wwwuser.gwdg.de/~ggroenh/software.html

Although the tutorials are outdated and were designed for much older version of GROMACS, most steps can still be run. Besides, the tutorials should help getting familiar with the QM/MM input.

A newer tutorial, but unfortunately designed for the upcoming QM/MM interface between GROMACS and CP2K and thus made for CP2K is found here:https://github.com/vavmodi/Summer_School-2019

I hope these materials help,

Gerrit


> 
> Hi all,
> 
> I would like to try Gromacs 2018 with QM. I am good enough with running MD on Gromacs, but have never used QM. Any tips how to get started or any links to tutorials will be very helpful.
> 
> Best regards,
> Vlad
> 
>