GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
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Oct 7, 2024 - Python
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gromacswrapper
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Calculation of water/solvent partition coefficients with Gromacs.
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Oct 14, 2024 - Python
All GROMACS/NAMD initializing files for generating initial structures for polydisperse chains with a set of residues desired by the user. With LigninBuilder, all lignin topologies can be built directly.
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Jan 15, 2024 - Python
Numerical first aid kit (with numpy/scipy).
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Oct 10, 2024 - Python
Legacy code from GromacsWrapper: gromacs.analysis module
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Mar 28, 2017 - Python
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