Chenghao-Wu / AutoPolyLinks
Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various toplogies, i.e., linear & ring
☆15Updated last week
Alternatives and similar repositories for AutoPoly
Users that are interested in AutoPoly are comparing it to the libraries listed below
Sorting:
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- A Python library for constructing polymer topologies and coordinates☆18Updated 3 months ago
- Xlink is a Python script that uses Gromacs to automatically perfom simulation crosslinking and generate atomistic model of aromatic polya…☆15Updated 2 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆24Updated 2 weeks ago
- Bottom-up Open-source Coarse-graining Software☆21Updated last year
- Python interface for Enhanced Monte Carlo (EMC)☆23Updated 3 months ago
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆13Updated 2 weeks ago
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆13Updated last week
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆46Updated last month
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 7 months ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆23Updated 3 years ago
- ☆12Updated 10 months ago
- Training Neural Network potentials through customizable routines in JAX.☆59Updated 5 months ago
- Gromacs topology template generator☆15Updated 4 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Updated 4 years ago
- QM/MM Study Group☆15Updated 6 years ago
- Builder for molecular systems☆17Updated 9 months ago
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆19Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆36Updated last year
- ☆28Updated 3 years ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- Introductory lectures in atomistic machine learning☆19Updated 6 months ago
- An elementary MD simulation program written in python☆24Updated 4 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- Gromacs Implementation of OPLS-AAM Force field☆15Updated 7 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last week
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated 4 months ago
- MLP training for molecular systems☆55Updated last month