Popular repositories Loading

1. bespokefit_smee bespokefit_smee Public

   Generate a Force-Field Parameterization from Higher-Level MD

   Python 4 2

2. xyz_rmsd xyz_rmsd Public

   Calculate the RMSD and angle between two molecular geometries in .xyz format

   Fortran 1

3. CharTED-KMC CharTED-KMC Public

   Fortran

4. Discrete_Cosine_Transform Discrete_Cosine_Transform Public

   Performs forward and backward truncated discrete cosine transform of an input data vector

   Fortran

5. smee smee Public

   Forked from openforcefield/smee

   Differentiably evaluate energies using SMIRNOFF force fields

   Python

6. Fast_Torsion_Scan Fast_Torsion_Scan Public

   Generate a set of conformers along a torsional degree of freedom in a molecule

   Python