I want to study a certain polymer to study its sorption characteristics for certain gases.
As from the LAMMPS manual and tools directory I made a data file (using msi2lmp tool) which list all the forcefield parameters and the co-ordinates of all the atoms in the polymer for pcff forcefield.
For the next step though I am bit confused.
The route I want to follow to do the simulations is as follows:
- Minimize the structure.
(Hence I am using the LAMMPS 2001 version as it has minimizer).
followed by NPT dynamics for 50-100 ps.
Minimize the structure from step 2
NVT dynamics for 200 ps with data acqisition at each 20ps.
Please can someone help me how to write the input script for the above mentioned simulations.