Performing the reduced QM/MM calculation entirely classically in Adaptive Buffered Fore Mixing
lauri.... at gmail.com
Mon Apr 20 11:24:52 UTC 2015
I would like to perform the reduced QM/MM calculation in the adbf scheme
entirely classically, but cannot figure out what settings to choose for
this in my system.
Say I have a potassium ion solvated in water and I would like to perform
the extended calculation with the ion and some of the surrounding water
that is chosen based on R_QM and R_BUF. Because I have the MM parameters
for this entire system, I would however like to do the reduced calculation
entirely classically. The problem is that when I define the ion as QM, it
gets automatically added to the core QM region and the reduced QM/MM
calculation now includes the ion resulting in a QM calculation for it. The
extended region is however correct.
The relevant part of the input I'm currently using looks something like
R_CORE 0 0
R_QM 3.7 4.1
R_BUF 4.0 4.4
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