[Open Babel] [ openbabel-Feature Requests-1327249 ] Update Gasteiger code beyond sigma charges

Previous Topic Next Topic
 
classic Classic list List threaded Threaded
1 message Options
Reply | Threaded
Open this post in threaded view
|

[Open Babel] [ openbabel-Feature Requests-1327249 ] Update Gasteiger code beyond sigma charges

SourceForge.net
Feature Requests item #1327249, was opened at 2005-10-14 20:17
Message generated for change (Tracker Item Submitted) made by Item Submitter
You can respond by visiting:
https://sourceforge.net/tracker/?func=detail&atid=428743&aid=1327249&group_id=40728

Please note that this message will contain a full copy of the comment thread,
including the initial issue submission, for this request,
not just the latest update.
Category: API
Group: post-2.0
Status: Open
Priority: 3
Submitted By: Geoff Hutchison (ghutchis)
Assigned to: Nobody/Anonymous (nobody)
Summary: Update Gasteiger code beyond sigma charges

Initial Comment:
The current Gasteiger charge model in Open Babel is clearly based
on the old Gasteiger-sigma charges and does not include later
contributions from that group.

The partial charge model should be updated to allow multiple
algorithms and a more recent Gasteiger-Marsili implementation and
parameters.

-Geoff

----------------------------------------------------------------------

You can respond by visiting:
https://sourceforge.net/tracker/?func=detail&atid=428743&aid=1327249&group_id=40728


-------------------------------------------------------
This SF.Net email is sponsored by:
Power Architecture Resource Center: Free content, downloads, discussions,
and more. http://solutions.newsforge.com/ibmarch.tmpl
_______________________________________________
OpenBabel-discuss mailing list
[hidden email]
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss