USER-ATOMS
USER-ATOMS is a LAMMPS user package developed at ATOMS/UFRJ
Installation
-
Download and install LAMMPS from their website.
-
Go to the LAMMPS source directory (src) and run the following commands:
git clone https://github.com/atoms-ufrj/USER-ATOMS
make yes-USER-ATOMS
- Proceed with normal LAMMPS compilation.
Included features
1) Pair style lj/sf/coul/sf
Syntax:
pair_style lj/sf/coul/sf cutoff (cutoff2)
- cutoff = global cutoff for Lennard-Jones interactions (distance units)
- cutoff2 = global cutoff for Coulombic interactions (optional) (distance units)
Examples:
pair_style lj/sf/coul/sf 10.0
pair_style lj/sf/coul/sf 8.0 10.0
Description:
The pair style lj/sf/coul/sf computes the shifted-force version of a combined Lennard-Jones/Coulombic pair potential.
2) Compute style ke/com
Syntax:
compute ID group ke/com
Example:
compute KinEngCoM all ke/com
thermo_style custom step temp pe ke c_KinEngCoM
Description:
The compute style ke/com computes the translational part (that is, based on the center-of-mass velocities) of the kinetic energy. The center of mass of each molecule is computed considering only those atoms that belong to the specified group.
3) Fix style msd/chunk
Syntax:
fix ID group msd/chunk chunkID nEvery blockSize file nUpdate
- chunkID =
- nEvery =
- blockSize =
- file =
- nUpdate =
Example:
compute mols all chunk/atom molecule
fix msd all msd/chunk mols 20 10 msd.dat 10000
Description: