Pinned Loading

1. Reactive_PB_NN_MD Reactive_PB_NN_MD Public

   This is a reactive molecular dynamics code based on PB-NN potentials

   Fortran 4 3

2. Structure_factor_FFT Structure_factor_FFT Public

   This code computes structure factors using the PME approach. Either the electron density structure factor can be computed for X-ray scattering (uses form factors), or the total charge density can b…

   Fortran 6 5

3. OpenMM-PMF OpenMM-PMF Public

   Code for computing PMFs. Directly used to compute ion diffusion barriers through pores in graphene sheets.

   Python 1 2

4. SAPT_force_field_OpenMM SAPT_force_field_OpenMM Public

   This is the SAPT force field implementation in OpenMM. This includes .xml force field file, .xml residue file, a sapt_exclusions.py module file which implements custom exclusions for specialized mo…

   Python 5 1

5. Thermodynamic_Integration Thermodynamic_Integration Public

   Thermodynamic Integration code for computing solvation free energies with SAPT-FF polarizable force fields

   Python 1 1

6. QM_MM QM_MM Public

   Python 3 1