I read a paper about MD simulation for hydrocarbon.The title is A quantitative study of the clustering of polycyclic aromatic hydrocarbons at high temperatures. In the paper , they use isoPAHAP potential for hydrocarbon, and this potential is better than the ordinary forcefield potential for hydrocarbon . And i want to know if anyone use it ? where can i find it ？ And i have send email to the author , he haven’t reply me . Thank you. Sincerely
The potential is a variation of the Buckingham/Coulomb potential where the exponential term is multiplied by a scaler and the 1/6 dispersion by a damping function. You would have to implement (i.e. modify the LAMMPS source code) the damping function on your own to really make it work.
Why not start with existing potentials such as AIREBO or some of the class2 force fields?
Thank you very much. I will try it.