Notes on Molecular Dynmics
Here I have put together some information that I hope would be useful for other LAMMPS users.
Molecule and Poterntial files for LAMMPS
Molecule files can be imported in LAMMPS script with 'molecule' command. The content of potential-files can be either copied then pested into your script or you can direcly add them in your script by invoking 'include' command.
Molecule file for TIP4P/2005 water model Potential file for TIP4P/2005 water model (real units) Molecule file for nitrogen gas LJ potential file for nitrogen gas (metal units)Notepad++ language file for LAMMPS
Notepad++ is a very powerful open-source text and source code editor for use with Microsoft Windows. It supports syntax highlighting for several languages like C, C++, Python, etc. It also allows users to manually define rules to highlight tags and keywords of any custom programming environment. I have used this feature and created a Notepad++ language file to highlight the sytanx of the LAMMPS input scripts.
Salient features:
- Support almost all of the LAMMPS commands.
- With default settings, any text file with extension .lammps is treated as LAMMPS input script.
- It allows folding of code using #{ and #} tokens (on-demand hiding and unhiding of blocks of code or text).
The lanugage file can be downloaded by clicking here (right click and choose 'Save link as') and then can be imported in Notepad++ by following this sequence in Notepad++ menu bar.
Language --> User Defined Language --> Define Your Language .. --> Import
A sample LAMMPS input script is shown below:
