Topic: openmm Goto Github
Some thing interesting about openmm
Some thing interesting about openmm
openmm,Exploring the conformational ensembles of protein-protein complexes with transformer-based generative neural networks
User: aspirincode
openmm,List of protein (enzymes, antibody, and PPIs) conformations and molecular dynamics using generative artificial intelligence and deep learning
User: aspirincode
openmm,AtomsMM is an OpenMM customization for the ATOMS group at UFRJ/Brazil
Organization: atoms-ufrj
openmm,Playmol is a(nother) software for building molecular models
Organization: atoms-ufrj
openmm,A batteries-included toolkit of analysis modules and helper functions for molecular dynamics (MD) simulations.
User: bbye98
Home Page: https://bbye98.github.io/mdhelper/
openmm,Set up relative free energy calculations using a common scaffold
Organization: cbc-univie
Home Page: https://cbc-univie.github.io/transformato/
openmm,Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accompanies https://doi.org/10.3390/e20050318
Organization: choderalab
openmm, Utilities to run on MPI.
Organization: choderalab
openmm,Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM
Organization: choderalab
Home Page: http://openmm.org
openmm,A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Organization: choderalab
Home Page: http://openmmtools.readthedocs.io
openmm,Experiments with expanded ensembles to explore chemical space
Organization: choderalab
Home Page: http://perses.readthedocs.io
openmm,OpenMM testbed for constant-pH methodologies.
Organization: choderalab
Home Page: http://protons.readthedocs.io/
openmm,Package to fluctuate the number of counterions in an OpenMM simulation
Organization: choderalab
openmm,An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Organization: choderalab
Home Page: http://getyank.org
openmm,Rigid Body Dynamics with OpenMM
User: craabreu
openmm,Extended Phase-Space Simulations with OpenMM
User: craabreu
Home Page: https://craabreu.github.io/openxps/
openmm,Unified Free Energy Dynamics (UFED) simulations with OpenMM
User: craabreu
Home Page: https://craabreu.github.io/ufedmm/
openmm,SmartSim used to implement the DeepDriveMD workflow with OpenMM
Organization: craylabs
openmm,A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
User: essex-lab
Home Page: https://grand.readthedocs.io
openmm,Folding@home GPU benchmark
Organization: fahbench
Home Page: https://fahbench.github.io
openmm,An OpenMM plugin implementing the AGBNP implicit solvent model
Organization: gallicchio-lab
openmm,Example of the use of the single-decoupling method setup workflow
Organization: gallicchio-lab
openmm,A simple OpenMM wrapper for common-case MD runs
Organization: giorginolab
Home Page: https://pypi.org/project/miniomm/
openmm,Tools for running MD simulations in OpenMM
Organization: hekstra-lab
openmm, :notebook: Overview the OpenMM Molecular Dynamics Engine
User: inniag
openmm,A command line application to launch molecular dynamics simulations with OpenMM
Organization: insilichem
Home Page: http://ommprotocol.readthedocs.io
openmm,A tool for modeling different kinase conformations with various ligand binding poses.
Organization: inspiremd
openmm,Collection of Python scripts to setup and run simulations with OpenMM
User: joaorodrigues
openmm,Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS and MCPRO.
User: leelasd
Home Page: http://traken.chem.yale.edu/ligpargen/
openmm,a python package for the interfacial analysis of molecular simulations
User: marcello-sega
Home Page: https://marcello-sega.github.io/pytim/
openmm,A cleaner way to manage custom forces in OpenMM
User: mohebifar
openmm,Using supervised machine learning to build collective variables for accelerated sampling
User: msultan
openmm,Tool collection to integrate and mix OpenEye and OpenMM
Organization: oess
openmm,A physical property evaluation toolkit from the Open Forcefield Consortium.
Organization: openforcefield
Home Page: https://docs.openforcefield.org/projects/evaluator
openmm,A project (and object) for storing, manipulating, and converting molecular mechanics data.
Organization: openforcefield
Home Page: https://docs.openforcefield.org/projects/interchange
openmm,The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Organization: openforcefield
Home Page: http://openforcefield.org
openmm,Tools to study LLPS in IDP systems using the OpenMM python API
User: pol-sb
openmm,Open Source, Mostly just clicking mouse to finish a simulation with Ambertools and OpenMM. It was designed to use locally but another notebook to finish the simulaiton on Colab was attached as well.
User: quantaosun
openmm,OpenMM plugin to implement single-decoupling method in alchemical free energy calculations
User: rajatkrpal
openmm,Useful Collective Variables for OpenMM
Organization: redesignscience
Home Page: https://redesignscience.github.io/cvpack/latest
openmm,Simulation-Enabled Estimation of Kinetic Rates - Version 2
Organization: seekrcentral
openmm,Tools to build coarse grained models and perform simulations with OpenMM
Organization: shirtsgroup
openmm,Absolute solvation free energy calculations with OpenFF and OpenMM
User: simonboothroyd
Home Page: https://simonboothroyd.github.io/absolv/
openmm,Energy decomposition module for the analysis of molecular dynamics trajectories
User: smlee99
openmm,Plugin for OpenMM providing simulation data wrappers as DLPack data structures
Organization: ssageslabs
openmm,Python Suite for Advanced General Ensemble Simulations
Organization: ssageslabs
openmm,This repository contains the scripts/workflow components needed to launch arbitrarily large ensembles of molecular dynamics simulations with openMM (with GPUs), submitting jobs to Slurm.
Organization: weinsteinlab
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