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[ 原始碼: gromacs  ]

套件:libnblib-gmx0(2022.5-2)

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GROMACS molecular dynamics sim, NB-LIB shared libraries

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 the shared library, libnblib-gmx.

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