VMD-L Mailing List

From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Sat Nov 12 2016 - 17:07:03 CST

Hi Dhritiman,

BondSearch.C has the heuristic bond-search code. However, this sounds like the thing the DynamicBonds representation was built for. Is this just for display, or do you need to change the bondlist VMD is storing?

-Josh

On 11/11/2016 11:55 PM, Dhritiman Talukdar wrote:
Hi,

I am using ReaxFF in LAMMPS to find the reaction intermediates of curing reaction of DGEBA epoxy resin with MTHPA hardener using imidiazole acclerator.
For that, I need to recalculate bonds based on bond lengths defined by ReaxFF. Hence I need to change the parameters VMD uses to recalculate bonds. Please let me know where in the source code do I have to make the modifications.

Dhritiman Talukdar
Research Scholar
NIT-Silchar.