TheJacksonLab / OpenMacromolecularGenomeLinks
☆20Updated 7 months ago
Alternatives and similar repositories for OpenMacromolecularGenome
Users that are interested in OpenMacromolecularGenome are comparing it to the libraries listed below
Sorting:
- ☆40Updated 2 weeks ago
- rule-based virtual polymer library generator☆46Updated 2 weeks ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- ☆34Updated 2 months ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated 2 months ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- G-SchNet extension for SchNetPack☆61Updated 11 months ago
- MACE-OFF23 models☆47Updated 8 months ago
- The Block Copolymer Phase Behavior Database (BCDB)☆19Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆39Updated 2 years ago
- ☆17Updated 11 months ago
- A package for all physics based/related models☆53Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- AIMNet-NSE model☆46Updated last year
- Automatic Martini force field generator for small organic molecules (up to 25 heavy atoms), Martini 3 compatible☆25Updated 2 months ago
- tmQM dataset files☆54Updated 6 months ago
- MLP training for molecular systems☆54Updated 3 weeks ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 11 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 10 months ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated last week
- LoQI: Low Energy QM Informed Conformer Generation☆40Updated last month
- ☆14Updated last year
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- Repository for the tmQMg dataset files and analysis scripts.☆14Updated last month
- A Python library for constructing polymer topologies and coordinates☆16Updated 2 weeks ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Coarse-grained mapping and parametrisation for the Martini 3 forcefield☆20Updated 2 months ago
- QM-based enzyme model generation and validation.☆14Updated last year