Re: [AMBER] cpptraj density command

From: David A Case <>
Date: Sat, 21 Nov 2015 08:54:39 -0500

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.


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Received on Sat Nov 21 2015 - 06:00:03 PST
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