QMMM simluation in CP2K

tuf6... at temple.edu tuf6... at temple.edu
Wed Jul 20 14:24:49 UTC 2016

Hello CP2K user,
I want to set up QMMM system of 1 di alanine (DA) in methanol. I want to 
treat di alanine and few surrounding methanol in qm region while rest in MM 
My question is how to do this in CP2K as I already run the classical 
simulation of 1 DA + 5000 MOH about 10 ns. I follow the example given on 
cp2k website
for UREA in water  but I guess they consider only urea in QM region.
Thank you in advance..

Temple University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160720/c121ef84/attachment.htm>

More information about the CP2K-user mailing list