CP2K tutorial for biochemical systems
Dries Van Rompaey
dries.va... at gmail.com
Wed Jul 19 14:19:38 CEST 2017
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.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user