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enhanced-sampling
Here are 11 public repositories matching this topic...
Enhanced protein mutational sampling using time-lagged variational autoencoders
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Sep 17, 2018 - Python
Using supervised machine learning to build collective variables for accelerated sampling
machine-learning
openmm
supervised-learning
enhanced-sampling
plumed
supervised-machine-learning
metadynamics
collective-variables
accelerated-sampling
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Jun 26, 2018 - Jupyter Notebook
Using neural networks for enhanced sampling in computational biophysics
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Aug 17, 2017 - Jupyter Notebook
DISCOTRESS is a software package to simulate the dynamics on arbitrary Markov chains
markov-model
simulation
markov-chain
simulation-environment
kinetic-monte-carlo
stochastic-processes
stochastic-simulation-algorithm
enhanced-sampling
discrete-event-simulation
stochastic-simulation
network-dynamics
rare-events
continuous-time-random-walk
accelerated-sampling
continuous-time-markov-chain
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Jun 8, 2020 - C++
Development version of PLUMED 2 which includes the VES code for performing variationally enhanced sampling simulations
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Jul 8, 2020 - C++
Additional plumed plugins
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Aug 30, 2019 - C++
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Apr 30, 2019 - Python
Development version of PLUMED 2 which includes the maze code for performing biased ligand unbinding simulations.
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Apr 11, 2019 - C++
C++ implementation of metadynamics simulation on a potential energy surface
simulation
physics
computational-chemistry
computational-physics
physics-simulation
computational-science
free-energy
enhanced-sampling
metadynamics
free-energy-calculations
free-energy-surface
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Jan 13, 2019 - C++
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Mar 6, 2020 - Python
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I noticed that there are no examples in the documentation of MCOLV_COMBINE and it would be nice to add one.
Furthermore it seems that one cannot use more than two multicolvars in the DATA keyword. If I try to use three multicolvars I get the cryptic error: