How to estimate QMMM box dimensions
hardika... at gmail.com
Wed Dec 20 10:06:37 UTC 2017
Dear CP2K Users/Experts,
Currently, in my QMMM setup I am maintaining box lengths same as the
overall systems' box lengths. I am aware that one can reduce the box size
for the QMMM
box thereby reducing the cost of QM calculations. However what is not clear
to me is the role of electrostatics when QMMM box lengths are less the the
overall lengths. So my question is (a) how one can estimate the QMMM box
lengths and maintain the electrostatic interaction between QM and MM part
consistent? and (b) how can I estimate the amount of vacuum to use to avoid
any interaction between periodic images? I am using cubecruncher to crunch
out plane averaged electrostatic potential and hartree energy from the
corresponding cube files.
Any suggestions and/or comments will be appreciated.
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