Dear LAMMPS users,
I want to implement a LAMMPS cade from a paper as below:
Paper: "The ensemble for the solid free layer is also switched to microcanonical ensemble (NVE) and the temperature of the solid thermostat layer is increased to the heating temperature of 300K using the Nos´e–Hoover thermostat with the temperature ramp of 43K/ns for 5.0ns."
I wrote the code as below:
"fix 1 Cu3 nve #Solid free layer
fix 2 Cu2 nvt temp 85 300 43 #Solid thermostat layer
run 1000000 " #time step=0.005 fs
My questions are:
(1) how can I apply a temperature ramp of 43 K/ns? Will the temperature ramp value be applied automatically by choosing time_step?
I mean: 1,000,000 (steps) * 0.005 (fs) = 5 ns and (300-85)/5 ns=43 K/ns
(2) what is the meaning of temp damp in NVT ensembles? and how can I find the suitable range of temp damp according to my problem? (I mean what ranges are acceptable in increasing temperature and maintaining the temperature constant?)
Thanks a lot