Re-submitting a previous question I still need an answer to.
What is the advised means with which to just "continue" a run at current fixed settings for
a given amount of time. The situation I have is that I have to first equilibrate my system through a succession of fixes on the different components/groups, but wish to then just run the simulation for a set amount of time after these fixes have completed.
Paraphrasing my code slightly:
lmp.command('fix 2 network npt temp 0.02 0.23 $(100.0*dt) iso 0.05 0.05 1')
lmp.command('fix 3 bilayer nvt/asphere temp 0.02 0.23 $(100.0*dt)')
"fix 4 / command to then go here"
So to summarize, I have to equilibrate my network group first over a temperature ramp, then similarly equilibrate my bilayer group over another temperature ramp. I then wish to just have the simulation continue running (probably with the nvt/asphere fix) at T=0.23 and P=0.05 for say 40000 more steps, to analyse its now resting state.
So far I have tried just setting a new bilayer fix with fixed temperature, and/or unfixing the previous fixes, but both seem to mess up. If I unfix 3, the whole thing freezes up.
Is there just a way to write my "fix 3 bilayer ..." such to have it continue running for another X steps after it has ramped up from T=0.02 to 0.23? At the moment, the ramp will stretch itself over the full number of runs, but I just want it to have a fixed rate of increase.