Hi, I’m using the software Avogadro recently and i have some doubts about the parameter that the software uses for calculations. My attention is focused primarily on the GaN molecule and the two crystalline phases that it presents, hexagonal and cubic. When creating a molecule, the number of chemical bonds to each of Ga atom and N is three (or coordination number three), but is expected four. The possibility of creating a molecule with atoms of Ga and N making four chemical bonds exists, as well as the possibility of performing the calculations of geometry optimization, but when the molecule is saved and open on another occasion in the program this presents again only 3 chemical bonds.
I would like to know if the parameters used in determining the number of chemical bonds can be modified. If there is this possibility, I would like to know how to perform these modifications. Also, I wonder if there is a possibility of adding other force fields in the software for the calculations in addition to those already in software. Grateful, Carlos Guilherme Gonçalves de Azevedo - Graduate student Graduate Program in Sciences and Technology of Materials Semiconductors Films Laboratory – Department of Physics State University of São Paulo – Bauru City – São Paulo - Brazil ------------------------------------------------------------------------------ Introducing AppDynamics Lite, a free troubleshooting tool for Java/.NET Get 100% visibility into your production application - at no cost. Code-level diagnostics for performance bottlenecks with <2% overhead Download for free and get started troubleshooting in minutes. http://p.sf.net/sfu/appdyn_d2d_ap1 _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
