This will be implemented in the last refinement round
Pull Request Checklist
[X] Will your PR merge into the dev branch?
Exceptions will be made for urgent bugfixes.
[X] Have you forked from dev?
If not, please rebase your PR onto the most recent dev tip.
[X] Does your PR title succinctly describe the changes? Explain to a new user by completing the sentence: 'This PR will: ...'
[X] Fill out the template below.
Description of the Change
This change will add ordered solvent in the last round of refinement. This will 'Add (or/and remove) and refine ordered solvent molecules (water)'. This will help with clashing water molecules and significantly improved Rfree for every model compared to our previous refinement script.
This will be implemented in the last refinement round
Pull Request Checklist
devbranch?Exceptions will be made for urgent bugfixes.
dev?If not, please rebase your PR onto the most recent
devtip.Explain to a new user by completing the sentence: 'This PR will: ...'
Description of the Change
This change will add ordered solvent in the last round of refinement. This will 'Add (or/and remove) and refine ordered solvent molecules (water)'. This will help with clashing water molecules and significantly improved Rfree for every model compared to our previous refinement script.