Topic: free-energy-calculations Goto Github
Some thing interesting about free-energy-calculations
Some thing interesting about free-energy-calculations
free-energy-calculations,Fast estimation of ion-pairing for screening electrolytes
User: ajaymur91
free-energy-calculations,Set up relative free energy calculations using a common scaffold
Organization: cbc-univie
Home Page: https://cbc-univie.github.io/transformato/
free-energy-calculations,Tautomer ratios in solution
Organization: choderalab
free-energy-calculations,A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Organization: choderalab
Home Page: http://openmmtools.readthedocs.io
free-energy-calculations,Standard experimental accuracy benchmark set for YANK.
Organization: choderalab
Home Page: http://getyank.org
free-energy-calculations,C++ implementation of metadynamics simulation on a potential energy surface
User: danieljsharpe
free-energy-calculations,
Organization: delemottelab
free-energy-calculations,Python scripts for the application of dissipation-corrected targeted molecular dynamics analysis.
User: flowneffets
free-energy-calculations,A Python library and command line interface for automated free energy calculations
Organization: icams
free-energy-calculations,A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD
User: jhenin
Home Page: https://doi.org/10.33011/livecoms.5.1.2067
free-energy-calculations,Construction of windows based on free energy. This module has the "cowboe" algorithm which can be used for parameter selection with umbrella sampling.
User: kuroonai
free-energy-calculations,Finding Optimal Langevin Inferred Equations
Organization: langevinmodel
Home Page: https://langevinmodel.github.io/folie/
free-energy-calculations,Thermal fluctuations of mechanisms
User: manu-mannattil
free-energy-calculations,Relative Principle Components Analysis (RPCA)
User: mazenahmad
free-energy-calculations,scalable molecular simulation
Organization: molmod
free-energy-calculations,An interoperable Python framework for biomolecular simulation.
Organization: openbiosim
Home Page: https://biosimspace.openbiosim.org
free-energy-calculations,Sire Molecular Simulations Framework
Organization: openbiosim
Home Page: https://sire.openbiosim.org
free-energy-calculations,This is an package contains tools for setting up hybrid-topology FE calculations
Organization: openfreeenergy
Home Page: https://kartograf.readthedocs.io/
free-energy-calculations,Algorithms for various Network Layouts and Tooling for planning FE Calculations
Organization: openfreeenergy
Home Page: https://konnektor.readthedocs.io/
free-energy-calculations,The Open Free Energy toolkit
Organization: openfreeenergy
Home Page: https://docs.openfree.energy
free-energy-calculations,Standard molecular dynamics and metadynamics simulations of the Recoverin protein.
User: peppone98
free-energy-calculations,Differentiate all the things!
User: proteneer
free-energy-calculations,This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.
Organization: rinikerlab
Home Page: https://rinikerlab.github.io/reeds/
free-energy-calculations,Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation technique with coordinate-based particles). It can be used on a script layer or as an interactive plugin for PyMol. Features are different selection modes and Optimizers to distribute restraints.
Organization: rinikerlab
Home Page: https://rinikerlab.github.io/restraintmaker/
free-energy-calculations,Toolkit for quantifying errors in non-equilibrium data
Organization: salapakalab-simbiosys
free-energy-calculations,SI for Caffeine Solvation in Electrolyte Solutions.
User: shervoe-hansen
free-energy-calculations,SI for polyethylene glycol solvation in NaCl solutions
User: shervoe-hansen
Home Page: https://hervoe.dk
free-energy-calculations,SI for polyethylene glycol solvation in urea solutions
User: shervoe-hansen
Home Page: https://hervoe.dk
free-energy-calculations,SI for the article named "Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects"
User: shervoe-hansen
free-energy-calculations,SI for the article named "Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects"
User: shervoe-hansen
free-energy-calculations,RUMD scripts for free-energy calculations of atomic mixtures, rigid molecules, and atomic solids
User: tsingebrigtsen
free-energy-calculations,A Python-based library to perform IFD and MM/GBSA calculations on different targets using a polypharmacological approach.
Organization: ucm-lbqc
Home Page: https://polypharm.rtfd.io
free-energy-calculations,A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling methods using GROMACS
User: wehs7661
Home Page: https://weitsehsu.com/course/advanced_sampling
free-energy-calculations,A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Boulder
User: wehs7661
free-energy-calculations,A python package for performing GROMACS simulation ensembles
User: wehs7661
free-energy-calculations,A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations
User: wehs7661
free-energy-calculations,Endstate corrections from MM to QML potential
User: wiederm
Home Page: https://wiederm.github.io/endstate_correction/
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