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MOFUN: a Python package for molecular find and replace
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DOI：10.1039/d2dd00044j.png)
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摘要
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MOFUN is an open-source Python package that can find and replace molecular substructures in a larger, potentially periodic, system. In the context of molecular simulations, find and replace is a useful operation for adding/swapping functional groups, adding/removing solvent molecules or defect sites, and many other helpful system perturbations. MOFUN can also be used to alter force field terms on certain atoms while leaving the geometry/composition otherwise unchanged. The package is easily automated, which is particularly helpful for preparing input files for large-scale screenings. The package is freely available on GitHub at https://github.com/WilmerLab/mofun. MOFUN is an open-source Python package that can find and replace molecular substructures in a larger, potentially periodic, system.
Keyword:
FORCE-FIELD
DYNAMICS
DEFECTS
期刊
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5.6
论文数:
981
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