reax/c with molecular ID

Hello,

I am using the Reax/C potential to simulate bonded interactions on a set of organic molecules and I would like to build a bulk system, by overlaying a lennard-jones interaction between molecules.

With the restriction that the ‘charge atom_style’ must be used with this potential, which does not allow for molecular IDs, i find it challenging to properly overlay intermolecular interactions.

For example, while in the case of single-element molecules, such as C60, it is easy enough to identify the molecules (and the potential between them) via atomic IDs, for systems composed of multiple elements (for instance, C H and O) the molecular identification is not straightforward.

Please let me know if there is a known work-around to this, or if there is a plan to implement reax/c with a molecular input file which has all of the same components as the ‘charge atom_style’ but accommodates a molecular ID.

Thank you in advance!

Caroline Gorham

Hello,

I am using the Reax/C potential to simulate bonded interactions on a set of
organic molecules and I would like to build a bulk system, by overlaying a
lennard-jones interaction between molecules.

With the restriction that the 'charge atom_style' must be used with this
potential, which does not allow for molecular IDs, i find it challenging to
properly overlay intermolecular interactions.

since the charge atom style is a subset of the full style, you can
just use atom style full. charge is only a minimum requirement not an
exclusive condition.

For example, while in the case of single-element molecules, such as C60, it
is easy enough to identify the molecules (and the potential between them)
via atomic IDs, for systems composed of multiple elements (for instance, C H
and O) the molecular identification is not straightforward.

Please let me know if there is a known work-around to this, or if there is a
plan to implement reax/c with a molecular input file which has all of the
same components as the 'charge atom_style' but accommodates a molecular ID.

no need to change USER-REAXC for that. please see above

axel.

Hello,

intermolecular interactions are better accounted for in ReaxFF-lg flavour of the pair style. Please take a look (if you haven't before): http://pubs.acs.org/doi/abs/10.1021/jp201599t
It is likely you won't need to apply an additional vdW force field.

Oleg

13.11.2014, 18:40, "Caroline Gorham" <[email protected]>: