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1013 B
1013 B
| description | authors |
|---|---|
| How to perform a molecular dynamics calculation | GG |
This page gives hints on how to perform a molecular dynamics calculation with the ABINIT package.
Introduction
Three molecular dynamics algorithm (Numerov, Verlet, Blanes and Moanes) allow to perform simulations in real (simulated) time, see ionmov. The displacement of atoms may be computed according to Newton's law, or by adding a friction force to it. Nose-Hoover thermostat is available with Verlet algorithm. Langevin dynamics is also available.
Specified lattice parameters, or angles, or atomic positions, can be kept fixed if needed, see topic:GeoConstraints.
The trajectories can be analyzed thanks to the topic:APPA.
Related Input Variables
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Selected Input Files
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Tutorials
- tutorial:paral_moldyn Parallelism for molecular dynamics calculations