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README.md

ReMoDy

Reactive Molecular Dynamics Solver (URL)

Andrei V Smirnov

Molecular dynamics simulation for kinetic reactions and interfacial chemistry

SUB-DIRECTORIES:

  • mp: multi-processor version with local time-stepping scheme
  • sp: single processor version with standard time-stepping scheme
  • doc: documents directory
  • util: some utilities for pre- and post-processing

IMPORTANT FILES:

RETRIEVING FROM ARCHIVE:

tar xvzf remody.tbz

COMPILING:

Single processor version:

cd sp; make

Multi processor version:

cd mp; make

CONFIGURING INPUT:

Edit the input XML file (see documentation in /doc).

RUNNING DEMOS:

GUI version:

cd run; ./gui -f syngas.xml

Batch job:

cd mp/run; ./job

DOCUMENTATION:

HTML

PDF

User Guide

Programmer's Guide

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