GBond_Str
Gbond_Str program is a simple GUI for Bond_Str program.
The main windows is similar to the next figure.
Code files
Common code of files for the run
Working directory
Complete path name of the working directory. This may be selected using the Browse button.
Title
A character string used as a title for the run
SpaceGroup
A character string with the Hermann-Mauguin or Hall symbol for the space group information
Cell parameters
Cell parameters with the sigmas are optional. In the last case the sigma is written between parenthesis.
Distance Output
Selecting this option active the calculation of distance and angles
Restraints Output
Selecting this option a restraint file is created for FullProf Program
Number of Atoms
Number to atoms to introduce in the program
Dmax (Dist, Ang)
Introduce two values indicating the distance maximum and angle to do the geometric calculations
Tolerance (%)
Set a particular tolerance for geometric calculations
Atoms information
Introduce the atom information according to keyword ATOM
BVS Information
If a BVS map is desidered then the user need activate it in the checkbox Bond Valence Map and introduce the grid points for the map. Also the label of the atom point and the maximum distance to cut neighbors contributions.
Also the user can modify the d0 and B0 parameters or introduce them if they aren't defined into the program.
FullProf Suite 2010