Hi David,
Thanks for the response!
An additional clarification- dielc=4 and eedmeth=5 would give a distance
dielectric of 4r, but if I wanted a constant dielectric with some solvent
box, would it instead be extdiel=4 with igb=6 instead? Or is there no
modern equivalent to the constant dielectric (idiel=1) with a solvent box?
Best,
Kenneth
On Sat, Dec 26, 2020 at 8:59 AM David A Case <david.case.rutgers.edu> wrote:
> On Mon, Dec 21, 2020, Kenneth Huang wrote:
> >
> >The Amber5 manual mentions two dielectric functions (idiel=0 for distance,
> >idiel=1 for constant) with the dielc controlling the constant.
> >
> >But I'm not clear on is how this would translate to amber16 sander? I
> think
> >if I want a gas phase with a dielectric of 4 I'd use
> >
> >#current min
> >> &cntrl
> >> ...
> >> igb=0, extdiel=4,
> >> ...
> >> &end
>
> Above shouldn't work: extdiel is for GB calculations, but you have turned
> GB
> off. I think the combination you want is dielc=4 and eedmeth=5.
>
> Usual caveats: no developer has used this combination in a long time, and
> we've removed it from the documentation. (It was already considered to
> be effectively obsolete when the eedmeth variable was first introduced
> 25 years ago.) So test carefully. And for sure, don't expect to get
> physically reasonable results from this model.
>
> ....dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Ask yourselves, all of you, what power would hell have if those imprisoned
here could not dream of heaven?
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Dec 30 2020 - 09:00:03 PST
