ReaxFF for protons in water

Dear LAMMPS users,

I would like to use in LAMMPS the ReaxFF for proton transfer in water
described in the following book chapter:

http://pubs.rsc.org/en/content/chapter/bk9781849734516-00223/978-1-84973-451-6#!divRelatedContent&chapters

Does anybody have the parameters (in a format that LAMMPS can use) or
does anybody know where to get them?

Thank you,
Ondrej Marsalek

Dear Ondrej,

Dr. van Duin certainly have these parameters. You probably better write him directly: http://www.engr.psu.edu/adri/Contact.aspx . The ReaxFF ffield format is the same the original code uses, so you'll be able to use it in LAMMPS right away.

Regards,
Oleg

07.11.2014, 23:51, "Ondrej Marsalek" <[email protected]>:

From ReaxFF’s doc page: IMPORTANT NOTE: We do not distribute a wide variety of ReaxFF force field files with LAMMPS. Adri van Duin’s group at PSU is the central repository for this kind of data as they are continuously deriving and updating parameterizations for different classes of materials. You can visit their WWW site at http://www.engr.psu.edu/adri, register as a “new user”, and then submit a request to their group describing material(s) you are interested in modeling with ReaxFF. They can tell you what is currently available or what it would take to create a suitable ReaxFF parameterization.

Ray

Dear Oleg,

I first posted here, as I was hoping for files in the right format. I
was not aware the format was the same, thank you for mentioning that -
it is quite convenient and I will proceed try to get the parameters
directly from the authors.

Ondrej

Dear Ray,

thank you for pointing that out. As some ReaxFF parameters are in
fact already available in the distribution, I though that perhaps
somebody already has the right file. As the format is the same,
however, I will follow the instruction that you mention.

Thank you,
Ondrej