VMD-L Mailing List
From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Sat Nov 12 2016 - 17:07:03 CST
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?
On 11/11/2016 11:55 PM, Dhritiman Talukdar wrote:
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.