MDC: Classical Molecular Dynamics Simulation Package in C

Kazume_NISHIDATE

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The examples directory contains the following systems.

• NaCl.hm: NaCl with Huggins-Mayer potential (default system)

• NaCl.sx1: NaCl with sx1 potential proposed by K. Kawamura

• AgI: Superionic conductor with a soft-core potential

• CaF2: Superionic conductor with the soft-core potential

• SW.Si: Silicon with Stillinger Weber potential

• AT.Ge: Germanium with Abell-Tersoff potential

• AT.Si: Si with Abell-Tersoff potential

• AT.C60: C60 with Abell-Tersoff potential

• AT.cnt55: (5,5) Carbon nanotube with Abell-Tersoff potential

• AT.dwnt: (5,5)@(12,12) dwnt with Abell-Tersoff potential

How to compile

Type the following command in the program directory.

make

and run the code with the command

./md

If you encounter a 'multiple definition error' during the GCC compilation, you can avoid it by adding the option '-z muldefs' in the Makefile.

X window

To make the X-Window version, use the following commands.

  make clean   
  make -f Makefile.X

Manual

Please take a look at the Sec. 7.1 of the book Computer simulation with C (Japanese), for more information.