| 3:13:10 AM PDT - Wed, May 23rd 2018 |
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Dear All,
I am totally new to NWChem and I am interested in performing QM/MM molecular dynamics simulation. My question firstly is however whether it is possible to perform QM/MM MD with electrostatic embedding, i.e. the QM subsystem is polarized by point charges of the MM subsystem? Simultaneously, I want the QM subsystem not to be fixed, i.e. it can move according to forces and also use the periodic boundary conditions. Obviously when using PBC the electrostatic interaction between QM and MM subsystems requires cut-off - I am aware of that.
Best wishes,
Dawid Grabarek
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