I see nothing in the code that would suggest that this is supported.
Pmemd actually warns that it doesn't support the additional term and
terminates.
On Mon, 20 Feb 2017 23:37:24 +0100
Qinghua Liao <scorpio.liao.gmail.com> wrote:
> 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
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Feb 21 2017 - 01:30:02 PST
