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Latest revision as of 16:14, 31 August 2011
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 .