licheng-xu-echo / SPMSLinks
A Molecular Stereostructure Descriptor based on Spherical Projection
☆13Updated 2 months ago
Alternatives and similar repositories for SPMS
Users that are interested in SPMS are comparing it to the libraries listed below
Sorting:
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆38Updated 2 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆36Updated 7 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆32Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- ☆19Updated last month
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Updated 4 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆21Updated 7 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- AIMNet-NSE model☆47Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆13Updated 5 years ago
- Temperature generator for Replica Exchange MD simulations☆29Updated 3 years ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆24Updated 6 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆24Updated this week
- Standalone charge assignment from Espaloma framework.☆46Updated 3 months ago
- Gromacs Implementation of OPLS-AAM Force field☆15Updated 7 years ago
- ☆35Updated 6 months ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆30Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆26Updated last year
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated last year
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- ☆11Updated 6 years ago
- A Python library for constructing polymer topologies and coordinates☆18Updated 4 months ago
- ☆22Updated 7 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆46Updated this week
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 11 years ago