Topic: free-energy Goto Github
Some thing interesting about free-energy
Some thing interesting about free-energy
free-energy,Fast estimation of ion-pairing for screening electrolytes
User: ajaymur91
free-energy,the simple alchemistry library
Organization: alchemistry
Home Page: https://alchemlyb.readthedocs.io
free-energy,the simple alchemistry test set
Organization: alchemistry
Home Page: https://alchemtest.readthedocs.io
free-energy,symbolic collective variable definitions and automation of metadynamics
User: amirhajibabaei
free-energy,Python tutorial for estimating and clustering free energy landscapes with InfleCS.
User: anniewesterlund
free-energy,Calculation of water/solvent partition coefficients with Gromacs.
Organization: becksteinlab
Home Page: https://mdpow.readthedocs.io
free-energy,Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations
Organization: bio-phys
free-energy,JED is a program for performing Essential Dynamics of protein trajectories written in Java. JED is a powerful tool for examining the dynamics of proteins from trajectories derived from MD or Geometric simulations. Currently, there are two types of PCA: distance-pair and Cartesian, and three models: COV, CORR, and PCORR.
User: charlesdavid
free-energy,Open source toolkit for predicting bacterial porin permeation
Organization: choderalab
free-energy,An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Organization: choderalab
Home Page: http://getyank.org
free-energy,Software to Assess Association Free Energies via Direct Estimative of Partition Functions
User: colombarifm
free-energy,Collective variables library for molecular simulation and analysis programs
Organization: colvars
Home Page: http://colvars.github.io/
free-energy,A friendly Python library for multistate analysis with MICS and MBAR
User: craabreu
free-energy,Extended Phase-Space Simulations with OpenMM
User: craabreu
Home Page: https://craabreu.github.io/openxps/
free-energy,Unified Free Energy Dynamics (UFED) simulations with OpenMM
User: craabreu
Home Page: https://craabreu.github.io/ufedmm/
free-energy,C++ implementation of metadynamics simulation on a potential energy surface
User: danieljsharpe
free-energy,A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
Organization: deepmodeling
Home Page: https://docs.deepmodeling.com/projects/dpti
free-energy,Software implementation for paper Heuristic Analysis of Manifolds from Simulated Cryo-EM Ensemble Data
User: evanseitz
free-energy,ManifoldEM Python suite
User: evanseitz
free-energy,Path of least action analysis on energy landscapes
User: evanseitz
free-energy,Permutationally invariant networks for enhanced sampling (PINES)
Organization: ferg-lab
free-energy,Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.
User: flowneffets
free-energy,Orthogonal Oligo Design for Fluorescence In Situ Hybridization (a.k.a. OOD-FISH)
User: ggirelli
Home Page: https://ggirelli.github.io/ood-fish/
free-energy,GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
User: gomc-wsu
Home Page: https://gomc-wsu.org
free-energy,A Python library and command line interface for automated free energy calculations
Organization: icams
free-energy,Free energy from expanded ensemble simulations
User: karnesh
free-energy,Free energy from molecular dynamics simulations
User: karnesh
free-energy,Hoomd plugin to apply a harmonic pinning potential on both translational and rotational motions.
User: malramsay64
free-energy,IPython API to visualize MD-trajectories along projected trajectories inside a Jupyter notebook
Organization: markovmodel
free-energy,Implementation of approximate free-energy minimization in PyTorch
User: mcbal
free-energy,Official implementation of article "Including explicitly treated interfacial water molecules improved the free energy calculation for the binding of SARS-CoV-2 spike RBD and antibodies".
User: meetxinzhang
Home Page: https://doi.org/10.1080/07391102.2023.2199336
free-energy,NAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms
User: melomcr
Home Page: http://www.ks.uiuc.edu/Research/qmmm/
free-energy,Protein folding with local propensity using GA
User: melroleandro
Home Page: https://melroleandro.github.io/FoldingWIthRotamerAndGA/
free-energy,Modular program for FEP/US calculations
User: mjlmills
free-energy,This repository is a bash script to prepare the simulation files for FreeEnergy calculation in GOMC.
User: msoroush
free-energy,NGC-Learn: Neurobiological Learning and Biomimetic Systems Simulation in Python
Organization: naclab
free-energy,The Open Free Energy toolkit
Organization: openfreeenergy
Home Page: https://docs.openfree.energy
free-energy,The Valden Heat Pump controller is a platform to precisely control heat pumps
User: openhp
free-energy,Programs for Information Topology Data Analysis
User: pierrebaudot
Home Page: https://sites.google.com/view/pierrebaudot/menu/infotopo-software
free-energy,Development version of plumed 2
Organization: plumed
Home Page: https://www.plumed.org
free-energy,Application of active inference to reinforcement learning.
User: r-gould
free-energy,Absolute solvation free energy calculations with OpenFF and OpenMM
User: simonboothroyd
Home Page: https://simonboothroyd.github.io/absolv/
free-energy,Grand potential (Free energy) in finite temperature many-body perturbation theory
User: tagtog12000
free-energy,A package for molecular dynamics analysis and parallel tempering in GROMACS
User: theavey
free-energy,A toy model of Friston's active inference in Tensorflow
User: tomekkorbak
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