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fixed_voltage_openmm

mm_base

parent MM classes to be imported as submodule

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

openmm-7.4

openmm-constantv

openmm-pmf

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

psi4-v1.3

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

qm_mm

qsome

Quantum Solid and Molecular Embedding

reactive_pb_nn_md

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

sapt_force_field_openmm

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 molecules, and pdb files for molecules that are covered by the force field

structure_factor_fft

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 be computed (uses input force field charges) to evaluate sum rules

thermodynamic_integration

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