VMD-L Mailing List

From: Brian Radak (bradak_at_anl.gov)
Date: Fri Mar 17 2017 - 11:09:18 CDT

I have used APBS, but not any extension for VMD.

Is there not useful output in DX format? You might have to set
appropriate flags to make sure such output gets written to disk. VMD has
excellent tools for visualizing isosurfaces from 3d grids stored in DX
format - this is all under the usual "representations" tab.

Brian

On 03/17/2017 02:53 AM, horst_at_lillig.de wrote:
> Dear fellows,
>
> I would like to extract some numerical data from the electrostatic calculations, computed using the APBS extension.
>
> Mostly, I'd be interested to extract numerical data for further calculations regarding the visualization in form of isosurfaces [-1/+1].
>
> Is there a way to extract these, e.g. in form of x,y,z coordinates + charge?
>
> Thank's in advance, Christopher Horst Lillig
> 

-- 
Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory
9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643
brian.radak_at_anl.gov