Why to use a scaling factor for both vdw and electrostatics in QM/MM calculations
binju... at gmail.com
binju... at gmail.com
Wed Jun 6 09:09:41 UTC 2018
I saw most of QM/MM input use the scaling factor for both vdw ( VDW_SCALE14
0.5) and electrostatics ( EI_SCALE14 0.8333333).
It is not clear to me why we need to do this, since we did not us the
scaling factor in the classical MD, and the forcefield works well in the
classical MD.
Now, we invoke the same forcefield in QM/MM calculation, but we need to
scale the vdw and electrostatics ? Thanks!
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