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Re: [lammps-users] How to output resultant using "fix reax/c/bond" command?
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Re: [lammps-users] How to output resultant using "fix reax/c/bond" command?


From: Ray Shan <rshan@...1795...>
Date: Sat, 25 Nov 2017 01:07:54 +0000

There is a mol_fra.c in LAMMPS_DIR/tools/reax that analyzes output files from fix reax/c/bond.  Note the output file name of fix reax/c/bond must be “bonds.reax” for mol_fra.c to read.  But I believe you will see similar results as you did with fix reax/c/species.

Why can’t you use fix reax/c/species for Pt-based simulations?  Have you tried to reduce the bond order cutoff of Pt-* so that the Pt substrate does not appear as one huge molecule?

Ray

On 11/23/17, 1:17 AM, "sheng wu" <ws930819@...24...> wrote:

Hi everyone,
In my research, i usually use "fix reaxc/c/species" command to output the resultant. But rescently i am calculating the Pd catalyst. So the "fix reaxc/c/species" command can not be used anymore. I want to output the resultant,so i am wondering how can i deal with the "fix reax/c/bond" to output the resultant i need. Should i write a script using perl? Or is there any script already existed? Thanks a lot.
                                                                                                                                            Danny bootman