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.
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