Bug #2676

Wrong geometry taken for adsorption

Added by Carles Marti 7 months ago. Updated 7 months ago.

Status:Resolved Start date:11/27/2019
Priority:High Due date:
Assignee:Carles Marti % Done:

0%

Category:- Spent time: -
Target version:-

Description

On the adsorption of the molecule, dockonsurf takes the initial geometry of the isolated molecule and not the optimized one.

Associated revisions

Revision 454be75d
Added by Carles Marti 7 months ago

Now dockonsurf takes the geometry of the optimized most stable conformer; fixes #2676

History

#1 Updated by Carles Marti 7 months ago

  • Status changed from New to Resolved

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