[adf-list]如何在Reaxff仿真中插入催化剂(Ni / Pd分子)

Alexei Yakovlev. yakovlev在scm.com
Mon 10月30日11:32:20 CET 2017

Dear Papu Kumar Naik,

Choosing a forcefield for your reaction may not be a trivial task. 
Before selecting the proper forcefield you need to go through the 
available once and check papers for each of them to see what reactions 
were modeled with it. If you find a forcefield that matches your system 
(i.e. the same or similar molecules/reactions) then you can use it. 
Otherwise you may need to create a forcefield yourself. Since, as you 
say, the forcefield you tried using does not have the Ni-N bond type 
then it means that this forcefield is not suitable for your system and 
you need to try a different one or extend it.

Kind regards,


On 27/10/2017 06:16, Papu Kumar Naik wrote:
> Respected Sir,
>                I am trying to add some catalyst molecule in the reaction
> system. Actually I want to insert pure Nickel/Palladium
> catalyst to my reaction condition at 3000K with the suitable
> force field. But while adding pure Ni/Pd molecule to the
> system, it showing error as there is no bonding between Ni-N
> molecule and the reaction terminate. Please suggest some
> technique for catalyst, Also as reaction goes on the
> catalyst remain nonreactive but accelerate the reaction
> system. Thank you.
> --
> Best Regards,
> Papu Kumar Naik
> INSPIRE Fellow
> PhD Research Scholar
> Roll No:146152006
> Centre for the Environment
> Indian Institute of Technology Guwahati
> Assam, India
> Cell- +91 9937164777
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