Hello everyone,
I have one question about the calculation of hydration free energy of
one metal model,
which was divided into two steps, turning on the 12-6-4 terms, then
turning on the electrostatic term.
sander.MPI of Amber 16 was used for the calculations.
For the first step, soft-core potential was used to for the 12-6 terms.
As the soft-core potential does not
take care of the C4 term, I am wondering whether a normal linear scaling
would be used for the C4 term automatically by sander,
or the C4 term would be ignored in the calculation? Thanks very much!
All the best,
Qinghua
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Received on Mon Feb 20 2017 - 15:00:02 PST
