I would like to perform some MD simulations on polyethylene oxide as starting point for ab initio calculations. I am completely new to the field, so I would need some basic help.
Based on the examples provided in the lammps files, I set up an input (in attachment), but somehow it does not work.
Would someone be able to suggest me an input file and optimal parameters to use with the reax ffield at constant temperature?
in.CHO (496 Bytes)
data.prova_01 (3.53 KB)
ffield.reax.CHO_2008 (7.69 KB)
lmp_control (1013 Bytes)
param.qeq (72 Bytes)