colombarifm / sas_grid

sas_grid

sas_grid generates the solvent accessible surface grid around a given molecular structure. It reads a .xyz file and writes out a new file containing the grid point coordinates (labeled as XX) around it.

sas_grid is a free software written in Fortran 2003 language, being available at https://github.com/colombarifm/sas_grid under the GPLv3+ License. It runs under Linux environment with gfortran/gcc 5.4+ compilers.

Build with fpm

Download the github repository and build it with fpm

   git clone https://github.com/colombarifm/themis.git
   cd sas_grid
   fpm build

usage

sas_grid --input [FILE] --radius [RADIUS] --factor [FACTOR]

[FILE] is a .xyz coordinate file.

[RADIUS] is the solvent probe radius, in Angstrom.

[FACTOR] is an integer factor for the tessellation sphere. For each atom-centered sphere, N_points = 2 + factor^2 * 10.

TODO

vdW radii for transition elements are still missing. The code will be updated soon.