m-gallegos / NNAIMGUILinks
This repository gathers the NNAIMGUI code along with some instructions and readme files.
☆11Updated last year
Alternatives and similar repositories for NNAIMGUI
Users that are interested in NNAIMGUI are comparing it to the libraries listed below
Sorting:
- Multiscale Simulation Tool for Backmapping☆19Updated last month
- ☆25Updated 3 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
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Models trained on the SPICE dataset☆10Updated 3 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated last week
- ☆24Updated 5 months ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- ☆10Updated 5 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆18Updated 2 years ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆26Updated 3 weeks ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- Some GROMACS tutorials using methane and water☆15Updated 8 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆12Updated 5 months ago
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆15Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- ☆13Updated 2 months ago
- ☆18Updated 3 years ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- Store your chemical data in a single file!☆12Updated 5 months ago
- ☆28Updated last year
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated 10 months ago
- Package for reading, analysis and visualization of metadynamics HILLS☆37Updated 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