Dear all,

The cross linking script written by Jason DeJoannis, Stephen Todd & James Wescott can be directly applied for epoxy polymers like DGEBA/DETDA, in which, there is only one type of reactive atom in each molecule of resin and hardener (for example C in resin and N in hardener). In such cases the reactive atoms in resin molecules are labeled R1 and those in hardener molecules as R2.

However, I need to simulate a different epoxy system like DGEBF cured by anhydride-based curing agents according to the typical mechanism shown in the attached figure. As can be seen, there are two types of reactive atoms in resin and hardener, so O and C in resin react with C and O in hardener, respectively. Since O-O and C-C bonds between resin and hardener are not allowed to be created, we cannot label both C and O atoms in resin as R1 and in hardener as R2. For this reason I have labeled reactive atoms in resin as O1 and C1 and in hardener as O2 and C2. Now I need to modify the script to measure the close contacts and create bonds between O1-C2 and C1-O2 pairs. I wonder if it is simple to apply such modifications to the script. I would be grateful if anyone can help with this issue.

Thank you

Farzin