25 lines
1.2 KiB
Plaintext
25 lines
1.2 KiB
Plaintext
This package implements the REACTER protocol (reacter.org) as
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"fix bond/react." This fix allows for complex topology changes
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during a running MD simulation, when using classical force fields.
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Topology changes are defined in pre- and post-reaction molecule
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templates and can include creation and deletion of bonds, angles,
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dihedrals, impropers, atom types, bond types, angle types,
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dihedral types, improper types, and/or atomic charges.
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The REACTER protocol is a method for modeling chemical reactions in
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classical molecular dynamics simulations. It was developed to build
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physically-realistic initial configurations for amorphous or
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crosslinked materials. Any number of competing or reversible reaction
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pathways can be specified, and reacting sites can be stabilized. Other
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advanced options currently available include reaction constraints
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(e.g. angle and Arrhenius constraints), deletion of reaction
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byproducts or other small molecules, and chiral-sensitive reactions.
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The REACTER methodology is detailed in:
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Gissinger et al., Polymer 128, 211-217 (2017)
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https://doi.org/10.1016/j.polymer.2017.09.038
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This package was created by Jacob Gissinger
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(jacob.r.gissinger@gmail.com), while at the NASA Langley Research
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Center.
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