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[lammps-users] ReaxFF simulation about Pt catalyst
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[lammps-users] ReaxFF simulation about Pt catalyst


From: 吴胜 <ws930819@...6040...>
Date: Tue, 17 Oct 2017 17:44:14 +0800 (GMT+08:00)

Hi everyone,
I am doing some research about the Pt catalyst. The data file contains Pt cluster, benzene and oxygen. Something goes wrong when i calculate. First, the benzene broke into atoms immediately. Second, i output the species using reax/c/species command. But the species contain no Pt atoms, the Pt atoms turn out to be "C" in the output file. The force field i use is Pt/Ni/C/H/O force field 2016. 
                                                                                                                                                                              Danny bootman
                                                                                                                                                                               Best wishes

Attachment: cubic.data
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Attachment: ffield.reax
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Attachment: in.Pt
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Attachment: species.tatb
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