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gromacs top file modification for rest2 and others
发布时间:2022-06-11

From https://gitlab.com/KomBioMol/gromologist#preparing-rest2-topologies


Gromologist

Gromologist is a package designed to facilitate handling, editing and manipulating GROMACS topology files (.top and .itp), as well as compatible structures (.pdb and .gro).

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Installation

The latest "official" release can be obtained directly through pip by typing pip install gromologist.

To get the latest development version, first locally clone the git repo (git clone https://gitlab.com/KomBioMol/gromologist.git), then install the package into Python by typing pip install . in the main Gromologist directory. If you're using Anaconda, the same will work with /path/to/anaconda/bin/pip.

Note that Gromologist has no explicit dependencies, although a few specific functionalities will require basic scientific libraries such as numpy or sklearn.