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软件包:libnblib-gmx-dev(2024.2-1)

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GROMACS molecular dynamics sim, NB-LIB development kit

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.

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.

This package contains header files for NB-LIB. For the legacy GROMACS API, see libgromacs-dev.

标签: 软件开发: 函数库, 角色: 开发用函数库

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