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Re: [lammps-users] Binding Energy by Reaxff
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Re: [lammps-users] Binding Energy by Reaxff


From: JeJoon Yeon <sonicturbulent@...24...>
Date: Fri, 7 Jul 2017 20:57:18 -0700

Hello 

It is about chemistry, not about ReaxFF. Check those papers: 

http://www.sciencedirect.com/science/article/pii/S0009261412002874
http://onlinelibrary.wiley.com/doi/10.1002/(SICI)1097-461X(1997)62:3%3C291::AID-QUA7%3E3.0.CO;2-R/pdf

There are more papers regarding calculation of chemical binding energy. 

2017-07-07 19:23 GMT-07:00 Lamm Gro <lammgro@...24...>:
Dear Shan , 

Thanks for your reply .
Can you please let me know how I can calculate it ? 
Actually I couldn't find any example or discussion about that in lammps mailing list .

Thanks for your attention.
Regards,
Saeed.

On Sat, Jul 8, 2017 at 6:21 AM, Ray Shan <rshan@...1795...> wrote:

Calculating binding energy with ReaxFF is just like with any other potentials.

 

Ray

 

From: Lamm Gro <lammgro@...24...>
Date: Friday, July 7, 2017 at 1:26 AM
To: lammps-users <lammps-users@...42...e.net>
Subject: [lammps-users] Binding Energy by Reaxff

 

Dear LAMMPS users , 

 

I do MD simulation by REAXFF . I was wondering if there is any way for calculating binding energy with this force field . 

 

I checked the mailing list but i couldn't find any helpful discussion about that.

Thanks for your attention .

 

Regards,

Saeed. 



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