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