[AMBER] 12-6-4 potential in TI

From: Qinghua Liao <scorpio.liao.gmail.com>
Date: Mon, 20 Feb 2017 23:37:24 +0100

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,

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Received on Mon Feb 20 2017 - 15:00:02 PST
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