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


From: Oleg Sergeev <seoman@...567...>
Date: Tue, 17 Oct 2017 14:50:20 +0300

Hi Danny,
 
please see comments below.
 
17.10.2017, 13:29, "吴胜" <ws930819@...6040...>:
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.

You should put atom types in your pair_style command in the same order as in data file. In your example, C H O Pt. Please see http://lammps.sandia.gov/doc/pair_reaxc.html . The same is valid for dump_modify command. Start with that and see if everything still "goes wrong".
 
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.
 
Yeah, the fix was made for C/H/O/N. Not a very flexible solution, but it seems no one ever needed it for anything else :) You may want to modify the code.
 
Regards,
Oleg
 
The force field i use is Pt/Ni/C/H/O force field 2016. 
                                                                                                                                                                              Danny bootman
                                                                                                                                                                               Best wishes

,

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