FYI, there is also this entry in the Amber15 manual for the 'density' command:
"number|mass|charge|electron Number, mass, partial charge (q) or
electron (Ne - q)
density. To convert the electron density to e-/Å3 divide by the (average)
area spanned by the other two dimensions. (number)"
-Dan
On Sat, Nov 21, 2015 at 6:54 AM, David A Case <david.case.rutgers.edu> wrote:
> On Sat, Nov 21, 2015, Ignacio J. General wrote:
>>
>> density out density.dat charge 0.1 ":1-451"
>>
>> in units of Coulomb / A^3? Or is in units of electron charge / A^3?
>
> Amber never uses Coulombs, which in any event would be 19 orders of magnitude
> different than the electron charge, so pretty easy to spot.
>
> Amber uses charges in electron charge and distances in Ang., so a charge
> density should be in units of e/A^3. There are various ways to check this,
> e.g. just take a single ion, compute the charge density on a grid, and sum up
> all of the values.
>
>> PD: I sent this message yesterday, but didn't appear in the mail archive,
>> so I am sending it again. Sorry if, after all, it gets there 2 times...
>
> The archive is only updated a few times a week, so there can be a time lag
> before items appear.
>
> ....dac
>
>
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--
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Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
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Received on Sat Nov 21 2015 - 10:00:03 PST
