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  1. gmx_ffconv gmx_ffconv Public

    A semi-automated force field converter for GROMACS. Enables users to easily convert a system between two all-atom force fields. Requires .itp's for each molecule type and a coordinate file for the …

    Python 17 4

  2. mldl-md-dynamics mldl-md-dynamics Public

    Forked from sha256feng/mldl-md-dynamics

    A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.