Bug #2676
Wrong geometry taken for adsorption
| 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
Now dockonsurf takes the geometry of the optimized most stable conformer; fixes #2676
History
#1 Updated by Carles Marti 4 months ago
- Status changed from New to Resolved