

DynamicsMultibinit

This page gives hints on how to perform a molecular dynamics calculation with the Multibinit package.

Introduction

Multibinit uses the molecular dynamics algorithms implemented in the Abinit software (see Molecular dynamics in Abinit). For now, only NPT (ionmov=13) and NVT (ionmov==12) simulations are available.

Tutorials

The First lesson on Multibinit explains how to build a lattice model and to run a dynamics.

Related Input Variables

basic:

• bmass Barostat MASS
• dtion Delta Time for IONs
• dynamics Dynamics option for Multibinit
• ncell Number of Cell
• nctime NetCdf TIME between output of molecular dynamics informations
• nnos Number of NOSe masses
• ntime Number of TIME step
• optcell OPTimize the CELL shape and dimensions
• qmass Q thermostat MASS
• restartxf RESTART from (X,F) history
• strtarget STRess TARGET
• temperature molecular dynamics TEMPERATURE (in Kelvin)

Selected Input Files

paral:

• tests/paral/Input/t80.in
• tests/paral/Input/t95.in

v8:

• tests/v8/Input/t06.in
• tests/v8/Input/t09.in
• tests/v8/Input/t10.in
• tests/v8/Input/t11.in