Re: [AMBER] Query on some old sander inputs (dele, idiel, dielc)

From: David A Case <>
Date: Sat, 26 Dec 2020 08:58:47 -0500

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.


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Received on Sat Dec 26 2020 - 06:00:02 PST
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