How to incorporate EAM potentials in QMMM calculations

Rahul Hardikar hardika... at
Tue Mar 7 18:11:57 UTC 2017

Dear CP2K users,

I am simulating a QMMM system of Pt layers where the MM NONBONDED part 
includes EAM potential. It seems that the QMMM calculations stop (without 
error) while calculating FIST forces
when the EAM potential is included. However, when the Lennard-Jones 
potential (although not realistic) is used the calculations proceeds to the 
QM and MM sections.

Has anybody looked into such problem in their project? Any help will be 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list