Group of Characterization of Materials. GCM

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ANGULA


O.K. I have finished my MD or EPSR calculations, now what?

 

The software ANGULA (glass eel in english) tries to solve this question offering a set of tools to calculate from localized Radial Distribution Functions (in a specific direction) to Spatial Density Maps. The software is written in a way that at every step all the calculations are accesible (there are no "internal" results). This is done to offer an extremely flexibility so you can "step out" from ANGULA at any point by plugging the result in any other software. This is done at expenses of occupying memory in your computer, but fortunately, nowadays this is not such a big problem.


The program is written in plain fortran90, is an open code so that you can add any function you want. The calls to the system are written for windows and Linux systems, and it seems to work in Mac. The binaries are only available for windows. The graphics are simply displayed using gnuplot (ANGULA simply calls this program every time you want to see a graph) and molecules are displayed using VMD, these two programs are thus very useful if you want to angulize your configurations .

WARNING: if you have used already, the version now in dropbox is NEW. The main difference being the format of configuration file and some changes in traductor. Now ANGULA does not add thausends of pseudoatoms, which is a nice thing. Also the configuration file is much more clear (at least to my eyes!). Finally, thanks to the new configuration file format, the mixture file is not needed anymore, this makes things much simpler.

 

 


This figure is produced using ANGULA with VMD and GNUPLOT software to produce the nice drawings. In the upper pannel you can see the probability "maps" related to the position of the first four molecules of water (left) and Carbon Tetrachloride (right) in spherical coordinates. In the lower panel the same information is shown, but in this case as Spatial Density Maps.

WARNING: sometimes the .exe files from tjhe links below do not work. Please download the fortran code anc compile it downloading and using gfortran, and simply typing " gfortran angula.for -o angula.exe"

 

  • DOWNLOAD ANGULA code and MANUAL (link to Dropbox)
  • (if link doesn't work: www.dropbox.com/sh/mdia85ch99bamyo/AAAsctyOvtlwkFkjM2Lw9t9la?dl=0)
  • DOWNLOAD example (link to DropBox)
  • (if link doesn't work: https://www.dropbox.com/sh/9a2o4hl7sks7l89/AACUUZ2VW146xT3-6eJw75Gna?dl=0)

 


And the auxiliary programs



Papers released using ANGULA

 

  • Solvation and Hydration of the Ceramide Headgorup in a non-polar solution.
    R Gillams et al. 
    J. Phys. Chem. B, 2015, 119 , pp 128–139 (2014)