Micro and Nano Mechanics Group

How to install MD++

What is MD++?

MD++ is simulation code developed by Dr. Wei Cai. The code is used to simulate systems of molecules using energy potentials that approximate the atomistic interaction in the system. To write a code for a specific element that does not fit any of the potentials that have been written, it is actually very complex. For a complete list of potentials and the type of atoms that they can be used for may be found in Appendix B of this packet. To download the latest version of MD++, please go to: MD++

To install in MD++, follow these steps:

make a directory(or folder) in the home directory and call it Codes.

 ...$ mkdir Codes

Open a terminal emulator. Switch to the Codes directory by typing:

 ...$ cd Codes/

Copy latest version of MD++ package into the Codes directory.

Now, to install MD++ type:

 ...$ tar -zxvf md++-2007-02-27.tar.gz

Now, compile all potential files by typing:

 ...$ make all build=R

To compile a specific pontetial (for example the Finnis-Sinclair Pontetial for Molybedum) type:

 ...$ make fs build=R

To clear a potential, type:

 ...$ make fs clean

To clear all potentials, type

 ...$ make all clean

Now, run an example to check if MD++ is working properly by typing:

 ...$ bin/md_gpp scripts/Examples/Example01-m0.script

Note: All these actions needs to be done from the MD++ directory, unless specified.

If you run into problems with running MD++ in ubuntu, make sure that you download the necessary X11-86 files, tcl files and cpp compiler. For Ubuntu 11.04, the cpp compiler is pre-installed, so you only need to download tcl8.4-dev and libx11-dev from the synpatic package manager .

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