Pinned Loading

1. Sci.Rep.5.14358 Sci.Rep.5.14358 Public

   Fortran

2. pdb2amber pdb2amber Public

   Generate an Amber prmtop file from a pdb file.

   Python 6 4

3. pyscf_epol pyscf_epol Public

   Calculate the polarization energy using pyscf

   Python 1

4. jax_amber jax_amber Public

   Estimate the Amber Potential Energy using jax

   Python 5 1

5. pyscf_esp pyscf_esp Public

   Calculate electrostatic potential charge using pyscf

   Python 2

6. AutoForce AutoForce Public

   Forked from amirhajibabaei/AutoForce

   Sparse Gaussian Process Potentials

   Python