mirror of https://github.com/abinit/abinit.git
35 lines
1013 B
Markdown
35 lines
1013 B
Markdown
---
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description: How to perform a molecular dynamics calculation
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authors: GG
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---
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<!--- This is the source file for this topics. Can be edited. -->
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This page gives hints on how to perform a molecular dynamics calculation with the ABINIT package.
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## Introduction
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Three molecular dynamics algorithm (Numerov, Verlet, Blanes and Moanes) allow
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to perform simulations in real (simulated) time, see [[ionmov]]. The
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displacement of atoms may be computed according to Newton's law, or by adding
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a friction force to it. Nose-Hoover thermostat is available with Verlet
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algorithm. Langevin dynamics is also available.
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Specified lattice parameters, or angles, or atomic positions, can be kept
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fixed if needed, see [[topic:GeoConstraints]].
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The trajectories can be analyzed thanks to the [[topic:APPA|APPA postprocessor]].
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## Related Input Variables
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{{ related_variables }}
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## Selected Input Files
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{{ selected_input_files }}
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## Tutorials
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* [[tutorial:paral_moldyn]] Parallelism for molecular dynamics calculations
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