GiovanniBussi / simplemdLinks
A simple Lennard-Jones molecular dynamics software
☆26Updated last year
Alternatives and similar repositories for simplemd
Users that are interested in simplemd are comparing it to the libraries listed below
Sorting:
- Python code for learning Molecular Dynamics simulations☆53Updated 4 years ago
- ☆28Updated 3 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆34Updated 6 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆21Updated 4 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆39Updated 2 months ago
- The future of Packmol☆35Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 2 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated 11 months ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆34Updated 3 years ago
- Polarisable force field for ionic liquids☆16Updated 8 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆74Updated this week
- A python script to prepare GROMACS input files using INTERFACE forcefield☆24Updated 3 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆65Updated 9 months ago
- Coarse-graining library that implements Force-matching☆11Updated 4 years ago
- Training Neural Network potentials through customizable routines in JAX.☆36Updated last month
- DeePMD-kit plugin for various graph neural network models☆47Updated last week
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- MolMod is a collection of molecular modelling tools for python.☆58Updated last year
- code for single-ended and double-ended molecular GSM☆59Updated 2 months ago
- Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems☆17Updated 8 years ago
- Repository of the gromacstutorials webpage☆11Updated 2 months ago
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 2 years ago
- Gromacs topology template generator☆15Updated 4 years ago
- NN PES for reactions.☆11Updated 3 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago