I wander if you can help me with my question.
I am trying to relax my box at 0K to decrease pressure as much as I can as a start then I want to run my equilibration at 300 K and constant NPT ensemble.
When I ran the "fix/Npt" , I got Nans.
I suppose that the problem was "raising the temperature", so if that is the case, how can I raise the temperature to 300 K for equilibration?
velocity all create 0 7928459 dist gaussian
fix 1 all box/relax iso 0.0
minimize 1e-25 1e-25 5000 100000
fix 1 all npt temp 0 300.0 100 iso 0.0 0.0 1000
Thank you in advance