David,
Got it, thanks. I indeed recalled that AMBER does not turn off switch
function now.
In order to calculate the E using NAMD, in parallel with AMBER for my
production run, I should turn off switch in NAMD
On Sat, Jul 27, 2019 at 6:09 AM David Case <david.case.rutgers.edu> wrote:
> On Fri, Jul 26, 2019, Lod King wrote:
> >
> >What flag should I check in AMBER input file for "switch" distance that is
> >corresponded to NAMDEnergy in VMD?
>
> I'm guessing you will need to ask this question at the VMD or NAMD
> forums. Amber doesn't use switching functions in its energy
> calculations. One would generally set "switching off" in NAMD when
> using Amber force fields; see this page:
>
> http://ambermd.org/namd/namd_amber.html
>
> ...dac
>
>
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Received on Sat Jul 27 2019 - 08:30:04 PDT
