Re: [AMBER] How to print out implicit solvent charges?

From: Carlos Simmerling <carlos.simmerling.gmail.com>
Date: Mon, 6 Sep 2021 05:44:55 -0400

Which coordinates do you mean? For the solvent there are no coordinates
since it is implicit. You can save the solute coordinates in the restart
file, and charges are in the prmtop. But maybe you meant something else...

On Mon, Sep 6, 2021, 3:33 AM Matthew Guberman-Pfeffer <
matthew.guberman-pfeffer.uconn.edu> wrote:

> Dear Amber Community,
>
> Is there a way to print out the xyz coordinates and charges for an
> implicit solvent?
> I want to use that charge distribution in a subsequent QM level
> calculation.
>
> Best,
> Matthew
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Received on Mon Sep 06 2021 - 03:00:02 PDT
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