BAT version 2.0
New features on BAT 2.0:
- Relative restraints between the receptor and the ligand (figure below), without the need for three fixed dummy atoms.
- Center of mass restraints on the receptor, and the bulk ligand when the SDR method is applied, so their internal degrees of freedom are not affected.
- Only two stages, equilibrium and free energy simulations. The preparation stage is no longer required, since the APR method is not available in the 2.0 version.
- Possible choice between a fixed number of waters, or fixed solvation buffers in the three cartesian axes.
- Automatic determination of the number of ions based on the chosen salt concentration.
- Simpler procedure to add new receptors.