zero angle enery with reaxff

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1

Hello,

I want to simulate a nanoparticle and polymer with reaxff
I have ran the script below but the E_bond E_dihed E_mol E_angle get zero(0).
would you mind help me with this problem. I will be thankful.

2

Hello,

I want to simulate a nanoparticle and polymer with reaxff
I have ran the script below but the E_bond E_dihed E_mol E_angle get
zero(0).
would you mind help me with this problem. I will be thankful.

this is not a problem, but the expected behavior. ReaxFF is
implemented as a pair style and the various energy terms you are
referring to are solely updated with *explicit* (and thus
non-reactive) bonded interaction styles. for reax/c you can access
those properties (and then some) via compute pair. please have a look
at the documentation for details.

axel.

3

thanks a lot for your attention and reply. Is it possible introduce me some documentation about this problem? I have another problem, that the potential energy get very large but get nearly constant.I will be thankful to guide me.
Best

Hello,

I want to simulate a nanoparticle and polymer with reaxff
I have ran the script below but the E_bond E_dihed E_mol E_angle get
zero(0).
would you mind help me with this problem. I will be thankful.

this is not a problem, but the expected behavior. ReaxFF is
implemented as a pair style and the various energy terms you are
referring to are solely updated with explicit (and thus
non-reactive) bonded interaction styles. for reax/c you can access
those properties (and then some) via compute pair. please have a look
at the documentation for details.

axel.

4

thanks a lot for your attention and reply. Is it possible introduce me some
documentation about this problem?

you should have a copy of the manual already with your lammps
installation and there always is the online version. in addition, i
already told you where to look.

I have another problem, that the potential
energy get very large but get nearly constant.I will be thankful to guide

well, if you had done some minimal research in the mailing list
archives, you should have learned, that such situations are usually
due to bad input that is not properly relaxed or due to bad choice of
parameters or both.

axel.