There is a constant called lmpush that controls motion of ligands away from atom clashes with other molecules. This PR introduces an lmpull constant and code to find energetically favorable interactions that could be increased by moving the ligand closer to another molecule.
There is a constant called
lmpush
that controls motion of ligands away from atom clashes with other molecules. This PR introduces anlmpull
constant and code to find energetically favorable interactions that could be increased by moving the ligand closer to another molecule.