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Home · Changes

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Update Home authored Jan 17, 2023 by djurado's avatar djurado
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...@@ -17,6 +17,7 @@ The input contains two files: ...@@ -17,6 +17,7 @@ The input contains two files:
- `pair_style lj/charmm/coul/long 8.0 10.0` This is the line that specifies that we are using the *lj/charmm/coul/charmm* *pair_style*. If a different *pair_style* was selected, then `PairLJCharmmCoulLong::compute` would not be executed, and the optimizations would not have any impact. Moreover, the `8.0`and `10.0` represent the *cutoff distances*, which can have an impact to the execution of the function. For more information, check the LAMMPS [documentation](https://docs.lammps.org/pair_charmm.html#pair-style-lj-charmm-coul-long-command). - `pair_style lj/charmm/coul/long 8.0 10.0` This is the line that specifies that we are using the *lj/charmm/coul/charmm* *pair_style*. If a different *pair_style* was selected, then `PairLJCharmmCoulLong::compute` would not be executed, and the optimizations would not have any impact. Moreover, the `8.0`and `10.0` represent the *cutoff distances*, which can have an impact to the execution of the function. For more information, check the LAMMPS [documentation](https://docs.lammps.org/pair_charmm.html#pair-style-lj-charmm-coul-long-command).
- `data.protein`: contains the initial data for the atoms in the simulation and their properties - `data.protein`: contains the initial data for the atoms in the simulation and their properties
# Notes
atom_vec.h -> contains `**x` and `**f` (3D) atom_vec.h -> contains `**x` and `**f` (3D)
neigh_list.h -> contains `**firstneigh` (for each i, store array of neighbors j) neigh_list.h -> contains `**firstneigh` (for each i, store array of neighbors j)
......
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