|Date:||Mon, 03 Jul 2017 21:46:41 -0300|
Sorry for such a simple question, but I am having trouble in simulating the decomposition/combustion/explosion of some materials, starting in solid state.
The structure of the crystal/molecules is totally changed in the first iteraction.
I am using ReaxFF and building the data file using VMD, after creating the molecule file using avogadro and then creating the crystal structure using packmol (basically I used the crystal lattice parameters and inserted a certain amount of molecules to achieve the near-experimental density). Maybe packmol is creating a high energy distribution?
I even tried to use the fix rigid command, but it keeps the material from decomposing over time.
Thanks for any suggestions.
-- Prof. Dr. Rene F. B. Gonçalves Departamento de Química Instituto Tecnológico de Aeronáutica Tel: +55 12 3947-6852 Sec: +55 12 3947-5845