Adds an option to enable REST-like enhancement of intermediate states in single topology transformations via scaling of certain interactions:
ligand proper torsions (i, j, k, l) where (j, k) is a rotatable bond
ligand proper torsions (i, j, k, l) where (j, k) is an aliphatic ring bond
ligand-ligand coulomb and LJ
ligand-environment coulomb and LJ
The effective temperature of these interactions in intermediate states is controlled by a configurable symmetric interpolation function (linear, quadratic, and exponential functional forms are predefined):
Adds an option to enable REST-like enhancement of intermediate states in single topology transformations via scaling of certain interactions:
The effective temperature of these interactions in intermediate states is controlled by a configurable symmetric interpolation function (linear, quadratic, and exponential functional forms are predefined):