I want to use LAMMPS to simulate doped-Polyaniline (see the figure).
The procedure I am trying to employ is:
1. Make a Initial structure (in a periodic simulation cell/box)
2. Energy Minimization to get a realistic structure
3. (NPT) dynamics at high pressure for 100 ps to arrive at a realistic
4. Minimize (RELAX) the structure obtained from step 3.
5. (NVT) dynamics for 500 ps with data acqisition (the positions and charges
on each atom)
at every 100ps.
So with regards to the abave problem I just wanted to know how to write the
I read the LAMMPS manual but couuldnt figure it out as I am pretty new to MD
Any help will be highly appreciated.
Mayur M. Ostwal
Mork Family Department of Chemical Engineering and Materials Science
Viterbi School of Engineering
University of Southern California