electronicsbyjulie
commented
1 year ago - Repointed the pullaway undo to the new gp vector;
- Added feature to continually rotate ligand during dock to maintain best-bind pairs;
- Added option for aliphatic best-binding moieties with a size limit;
- Added ftn to conform best binding residues to ligand before iterations;
- Limited eligibility of aromatic side chains for best binding if CA-CB angle is too far;
- Fixed a bug with best-binding ligand atoms being reused;
- Update forces_by_Z to include bindings.dat entries where one atom is *;
- H-bond potential is now proportional to h-bonding strength;
- Proactively decreased potential bonding for hydrophilic+hydrophobic combinations.
- Added MOV_FORBIDDEN constant for ruling out motion if any forbidding bit is set;
- Added information about best-binding selection to .dock file output;
- Prioritized best-binding pairs in pullaway undo;
- No longer append new movie to old movie;
- Had to update the OR1A1 test to use predicted pi-stacking residues;
- Removed errant comma in viewer.