Molecular Modeling on shocksolution.com

How to plot .xvg files from GROMACS on Windows

Tue, 12 Mar 2013 18:00:51 +0000

GROMACS produces graphical output in the form of .xvg files. These are designed to be viewed with a classic UNIX/Linux plotting program called Grace. If you happen to be using Linux and you have Grace installed, it is very easy to plot the data with the command

xmgrace my_file.xvg

If you aren’t using Linux, plotting .xvg files is quite a bit more difficult. Gnuplot is the only free plotting program that I have found that can handle .xvg files. Gnuplot is available for Windows (there is a direct download link near the top of the download page), but I will caution you that Gnuplot is not easy to learn. It has a command-line interface, and there are no point-and-click options to do basic operations such as labeling the axes of the plot. If you are using Gnuplot, you can plot the contents of an .xvg file with the command:

Updated GROMACS tutorials

Thu, 28 Feb 2013 21:40:54 +0000

I have published up-to-date versions of two classic GROMACS tutorials on GitHub. The Getting Started section of the GROMACS online documentation contains some helpful tutorials. Unfortunately, these tutorials have not been updated in a while. They also don’t explain how to set up an efficient workflow to run large molecular dynamics simulations on a shared cluster using a resource manager such at Torque. I have created a set of files that implement the speptide tutorial from the GROMACS documentation.You can use my files and follow along with the explanations in the GROMACS manual. The speptide directory has two subdirectories: one for MDP files (which control the simulations) and one for simulation files. I have found this to be an efficient setup because many MD experiments involve simulating multiple variants of a molecule (such as mutants of a protein) and comparing the results. All variants should be run with the same parameters, so the same MDP files are used for each simulation. Keeping the MDP files in their own directory and creating symbolic links from the run directory to the MDP files ensures that all simulations are run with identical parameters. In the run directory, there is a Bash script called setup_GROMACS_job.sh. At the top of the script, the user sets variables to set simulation parameters such as the box size. The script can be run with the command

Finding dimensions of a bounding box in Jmol

Mon, 13 Jun 2011 20:22:35 +0000

The Jmol applet (or Java application) is widely used to visualize the structure of molecules. It is very powerful, but not that well documented. If you don’t have Jmol running, open the page for Glucose Oxidase (1CF3) from the Protein Databank so you can follow the instructions for finding the size of the bounding box. Right-click on the applet to get a pop-up menu with lots of options. Under the Stylesubmenu, click onBoundboxto show a bounding box around the molecule:

Show bounding box