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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 18:53:31 +0300

Right! Sorry, my mistake. Obviously it was me who didn't use it for anything else.
 
Oleg
 


17.10.2017, 18:37, "Ray Shan" <rshan@...1250...795...>:

You can use the element keyword in the “fix reax/c/species” command to change the element types. Particularly for your input script it would be “element Pt C H O”.  See http://lammps.sandia.gov/doc/fix_reaxc_species.html for more info.

 

Ray

 

From: Oleg Sergeev <seoman@...567...>
Date: Tuesday, October 17, 2017 at 7:50 PM
To:
<ws930819@...7170......>, lammps <lammps-users@lists.sourceforge.net>
Subject: Re: [lammps-users] ReaxFF simulation about Pt catalyst

 

Hi Danny,

 

please see comments below.

 

17.10.2017, 13:29, "" <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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