published Published 2 months ago
MoSDeF-dihedral-fit: A lightweight software for fitting dihedrals within MoSDeF
Python
published Published 6 months ago
MDCraft: A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems
Jupyter Notebook C++ C Cuda
published Published 7 months ago
IonDiff: command-line tool to identify ionic diffusion events and hopping correlations in molecular dynamics simulations
Python
published Published 8 months ago
PAPRECA: A parallel hybrid off-lattice kinetic Monte Carlo/molecular dynamics simulator
C++ C
published Published 11 months ago
Mold: a LAMMPS package to compute interfacial free energies and nucleation rates
C++
published Published 12 months ago
kinisi: Bayesian analysis of mass transport from molecular dynamics simulations
Python
published Published about 1 year ago
CLEAVING: a LAMMPS package to compute surface free energies
C++ Python Fortran
published Published about 1 year ago
Chitin Builder: a VMD tool for the generation of structures of chitin molecular crystals for atomistic simulations
Tcl Rich Text Format
published Published about 1 year ago
FlowerMD: Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics
Python Jupyter Notebook
published Published about 1 year ago