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OPES Expanded Target

A Unified Approach to Enhanced Sampling - https://arxiv.org/abs/2007.03055

This repository contains all the input files and scripts needed to reproduce the results of the paper, and all the data used to produce the figures. The full trajectories are available in the Materials Cloud Archive, https://archive.materialscloud.org/record/2020.81

The software used is PLUMED 2.7, GROMACS 2018.4, and LAMMPS (7 Aug 2019)

The OPES code provided is a beta version. It will be implemented as PLUMED module, and will use a slightly different syntax.

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  • C++ 55.1%
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