I am working on MD simulation of a nanocomposite .Based on some reactions ,I need to use reaxff forcefield for a better insight. But a force field file for B,N,Si,C,O elements is not available.I need to combine two separate files .Does anyone have a experience about it or any suggestion?
I am seeking help
Hello
You cannot use two reaxff potentials in a hybrid neither combine two files since the parametrization data for each file is different. You could try using a reaxff for Si C O N and using external LJ parameter for B if that suits your work, while I doubt that.
Hi
Thank you for the answer.But I did not want to use hybrid style. I need to make one file which contains two separate parameters. Besides,LJ and reax cannot be used together at all.I am now searching for more options.
Hi,
I am also reactive force field user.
As my experience with Reaxff potential, we can add, change or remove parameter sets manually as long as keep format correct. The format can be referenced by following:
https://www.scm.com/doc/ReaxFF/ffield_descrp.html
However, it is necessary to check the similarity of parameters describing the same interaction between two files. If they are not identical, the combined potential needs to be optimized.
Besides, the combination of 2 parameter sets may have limitation. You will not have parameters describing interactions between atoms only in each file.
- Badges
- Science topic