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:
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated last month
- ☆31Updated last month
- rule-based virtual polymer library generator☆46Updated this week
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 10 months ago
- MLP training for molecular systems☆53Updated this week
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 9 months ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆22Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last month
- 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
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Poltype 2: Automated Parameterization for AMOEBA☆47Updated 3 weeks ago
- ☆71Updated 8 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Example scripts using the CSD Python API☆77Updated last week
- ☆17Updated 10 months ago
- ☆48Updated 3 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆19Updated last year
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆23Updated 3 months ago
- ☆51Updated last year
- An Integrated VMD Graphical User Interface for Molecular Packing☆27Updated 8 months ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆20Updated 2 months ago
- ☆40Updated last month
- AIMNet-NSE model☆45Updated last year
- ☆60Updated 3 weeks ago
- ☆80Updated 3 months ago
- tmQM dataset files☆54Updated 5 months ago
- MACE-OFF23 models☆43Updated 7 months ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- ☆28Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year