hsulab / accelerate-metadynamicsLinks
Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
☆15Updated 4 years ago
Alternatives and similar repositories for accelerate-metadynamics
Users that are interested in accelerate-metadynamics are comparing it to the libraries listed below
Sorting:
- A Python library for constructing polymer topologies and coordinates☆12Updated last week
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆41Updated 3 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆17Updated 9 months ago
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆11Updated 7 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆23Updated 8 months ago
- Various scripts for quantum chemistry (mainly ORCA)☆14Updated 5 months ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆9Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)☆11Updated last year
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆21Updated 5 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Convenience functions for VMD-TCL scripting☆14Updated 2 weeks ago
- ☆10Updated 5 years ago
- Gromacs topology template generator☆15Updated 4 years ago
- MLP training for molecular systems☆49Updated this week
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- ☆28Updated 3 years ago
- ☆24Updated last month
- Adaptive string method implementation in AmberTools23 and Amber22☆13Updated 6 months ago
- Package for reading, analysis and visualization of metadynamics HILLS☆36Updated last year
- This is the repository corresponding to the TS-tools project.☆23Updated last week
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 6 years ago
- Main code repository for the PLUMED-GUI plugin for VMD☆17Updated 4 months ago
- ☆13Updated 2 weeks ago
- ☆21Updated last month
- Examples of applications of pymbar to various problems in simulation and experiment☆22Updated 10 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago