Loading doc/src/Packages_details.rst +1 −1 Original line number Diff line number Diff line Loading @@ -2064,7 +2064,7 @@ molecules, and chiral-sensitive reactions. * examples/USER/reaction * `2017 LAMMPS Workshop <https://lammps.sandia.gov/workshops/Aug17/pdf/gissinger.pdf>`_ * `2019 LAMMPS Workshop <https://lammps.sandia.gov/workshops/Aug19/talk_gissinger.pdf>`_ * disarmmd.org * reacter.org ---------- Loading doc/utils/sphinx-config/false_positives.txt +1 −1 Original line number Diff line number Diff line Loading @@ -629,7 +629,6 @@ dipolar dir Direc dirname disarmmd discoverable discretization discretized Loading Loading @@ -2456,6 +2455,7 @@ rdc rdf RDideal rdx reacter README realtime reamin Loading src/USER-REACTION/README +4 −4 Original line number Diff line number Diff line This package implements the DisARMMD protocol (disarmmd.org) as This package implements the REACTER protocol (reacter.org) as "fix bond/react." This fix allows for complex topology changes during a running MD simulation, when using classical force fields. Topology changes are defined in pre- and post-reaction molecule Loading @@ -6,7 +6,7 @@ templates and can include creation and deletion of bonds, angles, dihedrals, impropers, atom types, bond types, angle types, dihedral types, improper types, and/or atomic charges. The DisARMMD protocol is a method for modeling chemical reactions in The REACTER protocol is a method for modeling chemical reactions in classical molecular dynamics simulations. It was developed to build physically-realistic initial configurations for amorphous or crosslinked materials. Any number of competing or reversible reaction Loading @@ -15,9 +15,9 @@ advanced options currently available include reaction constraints (e.g. angle and Arrhenius constraints), deletion of reaction byproducts or other small molecules, and chiral-sensitive reactions. The DisARMMD methodology is detailed in: The REACTER methodology is detailed in: Gissinger et al., Polymer 128, 211-217 (2017) https://doi.org/10.1016/j.polymer.2017.09.038 This package was created by Jacob Gissinger (info@disarmmd.org), This package was created by Jacob Gissinger (jrgiss05@gmail.com), while at the NASA Langley Research Center. Loading
doc/src/Packages_details.rst +1 −1 Original line number Diff line number Diff line Loading @@ -2064,7 +2064,7 @@ molecules, and chiral-sensitive reactions. * examples/USER/reaction * `2017 LAMMPS Workshop <https://lammps.sandia.gov/workshops/Aug17/pdf/gissinger.pdf>`_ * `2019 LAMMPS Workshop <https://lammps.sandia.gov/workshops/Aug19/talk_gissinger.pdf>`_ * disarmmd.org * reacter.org ---------- Loading
doc/utils/sphinx-config/false_positives.txt +1 −1 Original line number Diff line number Diff line Loading @@ -629,7 +629,6 @@ dipolar dir Direc dirname disarmmd discoverable discretization discretized Loading Loading @@ -2456,6 +2455,7 @@ rdc rdf RDideal rdx reacter README realtime reamin Loading
src/USER-REACTION/README +4 −4 Original line number Diff line number Diff line This package implements the DisARMMD protocol (disarmmd.org) as This package implements the REACTER protocol (reacter.org) as "fix bond/react." This fix allows for complex topology changes during a running MD simulation, when using classical force fields. Topology changes are defined in pre- and post-reaction molecule Loading @@ -6,7 +6,7 @@ templates and can include creation and deletion of bonds, angles, dihedrals, impropers, atom types, bond types, angle types, dihedral types, improper types, and/or atomic charges. The DisARMMD protocol is a method for modeling chemical reactions in The REACTER protocol is a method for modeling chemical reactions in classical molecular dynamics simulations. It was developed to build physically-realistic initial configurations for amorphous or crosslinked materials. Any number of competing or reversible reaction Loading @@ -15,9 +15,9 @@ advanced options currently available include reaction constraints (e.g. angle and Arrhenius constraints), deletion of reaction byproducts or other small molecules, and chiral-sensitive reactions. The DisARMMD methodology is detailed in: The REACTER methodology is detailed in: Gissinger et al., Polymer 128, 211-217 (2017) https://doi.org/10.1016/j.polymer.2017.09.038 This package was created by Jacob Gissinger (info@disarmmd.org), This package was created by Jacob Gissinger (jrgiss05@gmail.com), while at the NASA Langley Research Center.
