published Published 2 months ago
PsiRESP: calculating RESP charges with Psi4
Python Jupyter Notebook
@lilyminium
published Published 3 months ago
Cabana: A Performance Portable Library for Particle-Based Simulations
Dockerfile C++ C
@streeve
published Published 6 months ago
physical_validation: A Python package to assess the physical validity of molecular simulation results
Python
@ptmerz
published Published 7 months ago
pyrexMD: Workflow-Orientated Python Package for Replica Exchange Molecular Dynamics
Python
@ArtVoro
published Published 10 months ago
buildH: Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters
Python
@patrickfuchs
published Published 10 months ago
Correlation: An Analysis Tool for Liquids and for Amorphous Solids
M4 C++
@Isurwars
published Published over 1 year ago
polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories
Python
@symmy596
published Published over 1 year ago
nap: A molecular dynamics package with parameter-optimization programs for classical and machine-learning potentials
M4 Python Fortran
@ryokbys
published Published over 1 year ago
ELECTRIC: Electric fields Leveraged from multipole Expansion Calculations in Tinker Rapid Interface Code
Python C Fortran
@valeriewelborn
published Published almost 2 years ago
@salanne
