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[lammps-users] Problem in Pt cluster
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[lammps-users] Problem in Pt cluster


From: 吴胜 <ws930819@...6040...>
Date: Fri, 13 Oct 2017 09:43:54 +0800 (GMT+08:00)

Hi everyone,
I am doing research about Pt catalyst using ReaxFF. The data file is created in VMD. Something confused me a lot. When i calculated in lammps, the Pt cluster always dispersed into many single atoms. But the Pt cluster is supposed to be linked as a ball according to other literature. So i am wondering is the data file incomplete for the bond information or something else? Thanks a lot.
                                                                                                                                                                                                                                              Dandy Bootman  

Attachment: ffield-Pt-Ni-C-H-O.reax
Description: Binary data

Attachment: in.Pt
Description: Binary data

Attachment: pt.data
Description: Binary data