Dear lammps users,
I am using CVFF forcefield to simulate the cross-link of rubber via Sulpher element. But the forcefield parameters of the S=C in CVFF could not be found and obtained though I explore the information from some articles. What should I do ?
Thank You!
D. Chai
I am not familiar with CVFF, but it seems there is S=C in its atom list: http://www.uoxray.uoregon.edu/local/manuals/biosym/discovery/General/Forcefields/CVFF.html#S
If this is not what you want, you have the following options:
- Look harder in the literature for proper S=C paramters,
- Use other empirical potentials that have S=C paramterized, or
- Forget about classical MD and switch to ab initio MD.
Ray
Dear Ray
Thank you for giving me the important clues.
Best wishes !
D. Chai