Geomoltools¶
Purpose of Module¶
Geomoltools is a set of computer codes designed to manipulate molecules. From simple changes of coordinates (Z-matrix to XYZ coordinates and vice versa) to more complicated operations as the generation of different stacking arrangements between molecules are quick and easy to perform.
Background Information¶
Geomoltools is a set of standalone codes to be employed independently or taking part in the development of a more general project.
Installation¶
The module does not need installation because is formed by independent pieces. The dependency of each single code with common subroutines are managed in the Makefile file, which leds an easy and straightforward compilation of the desired codes.
Testing¶
In the tutorial directory input/output files for each code are found
and constitute examples of test and usage.
Source Code¶
The package, including all the files as well as technical help, can be found in the E-CAM Gitlab webpage.