opes

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Here are 4 public repositories matching this topic...

ajaymur91 / CLIPS

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Fast estimation of ion-pairing for screening electrolytes

free-energy gromacs pmf plumed metadynamics cations free-energy-calculations potential-of-mean-force opes

Updated Aug 23, 2022
Shell

aditya1707 / ForceKernel-eABF

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Force-kernel eABF: a PLUMED enhanced-sampling plugin that delivers smooth mean-force estimates and free-energy landscapes from the earliest stages of sampling.

molecular-dynamics computational-chemistry kernel-methods biophysics enhanced-sampling plumed metadynamics aimd rare-events abf collective-variables free-energy-calculations nadaraya-watson-regression opes eabf

Updated Jul 15, 2026
C++

bnovak1 / OneOpes_protocol

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Input files and scripts for OneOPES protocol

simulation free-energy gromacs resp plumed opes

Updated May 1, 2026
Python

craabreu / openmm-opes

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OpenMM Implementation of the On-the-fly Probability Enhanced Sampling (OPES) Method

molecular-dynamics openmm enhanced-sampling opes

Updated Sep 24, 2026
Python

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