Dear Lammps Users,
I have a problem with the tail correction (pair modify) when i use hybrid pair style.
For this test i used pre-build win-64 executable (release: 8 Aug 2014) and older releases for Ubuntu and cygwin.
At the beginning (to check the tail correction) i made a simulation for bulk polyethylene with:
pair_style lj/cut 10.0
(PE-PE vdw LJ interaction)
pair_modify tail yes
The output from thermo etail was correct.
After, i made a simulation of hybrid Gold nanoparticle and Polyethylene with:
pair_style hybrid lj/cut 10.0 morse 10.0
(PE-PE: vdw LJ interaction)
(PE-Au: vdw morse interaction)
(Au-Au: Frozen)
pair_modify pair lj/cut tail yes
The output from thermo etail was 0!
It's written in the doc pages that it's possible to compute the LJ tail correction with hybrid pair style using the command:
pair_modify pair lj/cut tail yes, but it doesn't work.
Any advice will be very helpful!
Thank you in advance,
A. Power