libnblib-gmx-dev - 2024.3-2 main

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate
the Newtonian equations of motion for systems with hundreds to millions of
particles.
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The goal of NB-LIB is to enable researchers to programmatically define
molecular simulations. Traditionally these have been performed using a
collection of executables and a manual workflow followed by a “black-box”
simulation engine. NB-LIB allows users to script a variety of novel
simulation and analysis workflows at a more granular level.
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This package contains header files for NB-LIB. For the legacy GROMACS
API, see libgromacs-dev.