How to freeze ligand during FastRelax?

This topic has 1 reply, 2 voices, and was last updated 5 years ago by Anonymous.

Viewing 1 reply thread

Author

Posts
- January 2, 2020 at 10:53 pm #3325
  Anonymous
  I want to fix (freeze) ligand during fastrelax because the fastrelax changes ligand conformation weirdly .
  
  This happens even with params file of the ligand.
  
  Therefore, I tried ignore_unrecognized_res, but this option just not outputting the ligand in the result file.
  
  Here I attach screenshots.
  
  Thank you
- January 11, 2020 at 12:48 am #15109
  Anonymous
  Hello,
  
  By default, FastRelax performs relaxation on all bonds, including ligands. You can use a movemap to specify bond angles that should NOT be moved.
  
  See movemap info here: https://www.rosettacommons.org/docs/latest/application_documentation/structure_prediction/relax
```
   -in:file:movemap          Read in custom move map (see **, can be used to specifically define which jumps, bb and chi torsion angles are movable and which ones are not. By default, all are movable. Definitions in the custom movemap override the more general jump_move, bb_move and chi_move commands above. )
```
  and here: https://www.rosettacommons.org/docs/latest/rosetta_basics/file_types/movemap-file
```
RESIDUE 89 NO        # set res 89 unmovable
```
  -Amanda
Author

Posts

Viewing 1 reply thread

You must be logged in to reply to this topic.