Some utilitaries

Python is a wonderful tool for my daily routine: I write most of my script with it. For detailed reasons,Bosco will certainly be more convincing.

  • From a mol2 file to Gaussian input (or any other ab initio package) [py]
  • To extract the optimized geometry from a Gaussian output [py]
  • ... and submit a series of single points (in this case, to get RESP atomic charges) [py]
  • Setup a series of H* jobs [py]

  • Get the AUE + RMS of a table [py]
  • Run a series of Fourier decomposition via gnuplot [py]
  • Formate a data file into contour file (for plotting with gnuplot) [py]

  • Submit a whole bunch of jobs on a queue --- to be combined with time module for a super result ! [py]

Some lines in Latex to obtain a periodic table (the first four lines).

A very short program in C, that computes the Randic indice from a mol2 file can be found here.

Last modification : August 2007