Ramprasad-Group / PSPLinks
PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
☆43Updated last year
Alternatives and similar repositories for PSP
Users that are interested in PSP are comparing it to the libraries listed below
Sorting:
- ☆33Updated 2 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated 2 weeks ago
- MLP training for molecular systems☆54Updated 2 weeks ago
- rule-based virtual polymer library generator☆46Updated 2 weeks ago
- ☆72Updated 9 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated 2 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 10 months ago
- 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
- ☆51Updated last year
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆22Updated 3 years ago
- MACE-OFF23 models☆45Updated 8 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 11 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆13Updated last week
- tmQM dataset files☆54Updated 6 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Poltype 2: Automated Parameterization for AMOEBA☆49Updated this week
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- A package for all physics based/related models☆53Updated last year
- ☆48Updated 3 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- ☆40Updated 2 weeks ago
- ☆20Updated 7 months ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆27Updated 9 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Python program for modelling and simulating polymers.☆39Updated last week
- The architector python package - for 3D metal complex design. C22085☆68Updated last month