Bug #2676

Wrong geometry taken for adsorption

Added by Carles Marti 11 months ago. Updated 11 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 11 months ago

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

History

#1 Updated by Carles Marti 11 months ago

  • Status changed from New to Resolved

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