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v2.8.md

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@page CHANGES-2-8 Version 2.8

Version 2.8 (under development)

This page contains changes that will end up in 2.8

  • Changes leading to differences with previous versions

    • in \ref METAD if possible the root walker in WALKERS_MPI will set the folder from which reading the GRID/HILLS file upon restart
    • in \ref METAD work is not calculated by default anymore, if needed it can be obtained using CALC_WORK
    • in \ref METAD an error will be thrown if when restarting from FILE the file is not found

  • Other improvements

    • in \ref METAD a new keyword NLIST has been added to use a neighbor list for bias evaluation, this should be faster than grids with many CVs
    • in \ref METAD there are more checks that a restart of WALKERS_MPI is working consistently among walkers

  • Changes in the OPES module

    • new action \ref OPES_EXPANDED
    • various new actions of type \ref EXPANSION_CV to be used with \ref OPES_EXPANDED
    • new action \ref OPES_METAD_EXPLORE