lammps topic

RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based on MATLAB language, including formatting the reactive force fiel...

dadaoqiuzhi

RadonPy is a Python library to automate physical property calculations for polymer informatics.

RadonPy

LAMMPS tutorials for both beginners and advanced users

lammpstutorials

lindemann is a python package to calculate the Lindemann index of a lammps trajectory

N720720

Gromacs to Lammps simulation converter

hernanchavezthielemann

Generate PEG topology for GROMACS and LAMMPS

simongravelle

Python package to model and to perform topology optimization for graphene kirigami using deep learning

phanakata

Longbow is a tool for automating simulations on a remote HPC machine. Longbow is designed to mimic the normal way an application is run locally but allows simulations to be sent to powerful machines.

HECBioSim

NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.

simongravelle

Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS...

leelasd