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Contents
Contents
RUMD Tutorial
RUMD Development Team
Contents
Introduction
Features
User philosophy
Installation
Setting the path for python
Level 1: How to run your first simulation with RUMD
The initial condition
Executing your first program using the python interface
Setting options with the python interface
Choosing the potential and its parameters
Choosing the integrator
Controlling how frequently to write output
Post processing
Simulating molecules
Level 2: Fine control
Controlling how the simulation run is divided into blocks
Controlling what gets written to energies and trajectory files
Changing the sample volume within the script
Options for Run: Restarting a simulation, suppressing output, continuing output
Getting optimum performance via the autotuner
Level 3: How to implement your own pair potential in RUMD
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