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Re: [lammps-users] [EXTERNAL] How to realize my purpose in the Reaxff of LAMMPS?
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Re: [lammps-users] [EXTERNAL] How to realize my purpose in the Reaxff of LAMMPS?

From: "Thompson, Aidan" <athomps@...3...>
Date: Wed, 23 Aug 2017 22:04:33 +0000

Please post questions to the LAMMPS Users list. 

If you want to see how to access bond orders from within the LAMMPS C++ code, take a look at fix_reaxc_species.cpp.

If you want to see how to write bond order information to file, see








      Aidan P. Thompson

      01444 Multiscale Science

      Sandia National Laboratories

      PO Box 5800, MS 1322      Phone: 505-844-9702

      Albuquerque, NM 87185     Fax  : 505-845-7442

      E-mail:athomps@...3... Cell : 505-218-1011



From: 龚浩 <tjugonghao@...7086...>
Date: Friday, August 18, 2017 at 9:30 PM
To: "Thompson, Aidan" <athomps@...3...>
Subject: [EXTERNAL] How to realize my purpose in the Reaxff of LAMMPS?


Dear Aidan,


Very sorry to bother you, I am a student working on the Reaxff using the LAMMPS. I admire your great contribution of encoding and integrating Reaxff into LAMMPS, but I have some problems with it, and want to get your help.

In the current reaxff program, the total bond orders of one atom are calculated no matter which tpye of the atoms surround it. But I want to konw how much bond orders come from the specific type atom, for examples, a C atom is surronded by several C, H, O atoms, and I want to know the sum of bond orders of this C and C atoms, this C and H atoms, this C and O atoms, we could call them BOCC, BOCH and BOCO or some thing else respectively, and stores BOCC, BOCH and BOCO for the further use. But how could I realize my purpose?

Looking forward to your reply, and any advise will be helpful for me.


Best regards,


Hao Gong

Tianjin University, Tianjin 300072, P R China