choderalab / pymbar Star 297 Code Issues Pull requests Discussions Python implementation of the multistate Bennett acceptance ratio (MBAR) python research pymbar free-energies thermodynamic-states equilibrium molecular-dynamics-simulations single-molecule-pulling mbar multistate-bennett-acceptance-ratio bennett-acceptance-ratio extended-bridge-sampling Updated Feb 12, 2026 Python
SchifferLab / ROBUST Star 15 Code Issues Pull requests Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance. schrodinger molecular-dynamics-simulations Updated Feb 20, 2023 Python
malramsay64 / Dynamics Star 3 Code Issues Pull requests Project to understand the dynamics of a 2D mickey-mouse like trimer molecule python molecular-dynamics open-science data-analysis research-project molecular-dynamics-simulations Updated Aug 3, 2020 Python
andthum / lintf2_ether_ana_postproc Star 0 Code Issues Pull requests Discussions Analysis postprocessing utilities for my molecular dynamics simulations of LiTFSI-Ether mixtures science numpy molecular-dynamics molecular-simulation scientific-computing scipy materials-science python-scripts computational-science gromacs trajectory-analysis mdanalysis molecular-mechanics molecular-dynamics-simulations molecular-modeling mdtools analysis-postprocessing Updated Apr 28, 2026 Python