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Introduction
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RUMD Tutorial
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RUMD Tutorial
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
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
