Dear Lammps Users, I ran simulations using, among all settings*, pair_style lj/cut/coul/long 12.0 9.0* and GROMOS54A7 as force field. All pair_coeff were stored in a different file.
Once completed, I studied the trajectories and I noticed the generation of hydrogen bonds throughout the simulations (mainly looking at the donor-acceptor atoms distance).
I was wondering if there was a way to calculate the energy and strength of the HBs that are formed during the simulations.
Reading the manual, I found the command:
pair_style hbond/dreiding/lj or hbond/dreiding/morse
and I also read that with the pair_style hybrid/overlay command I can use this style together with the one I used for my simulations.
But it’s unclear to me how can I combine the pair_coeff commands for both styles.
Thank you very much in advance for your help.
Dott. Nicola Gambacorta
Mail: [email protected]
Dipartimento di Farmacia-Scienze del Farmaco
Università degli Studi di Bari "Aldo Moro”
Via Orabona 4, 70125 Bari (Italy)