Hi,
This is probably a slightly stupid question, but 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
equilibriate my system through a succession of fixes on the different
components/groups, but then wish to 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('run 10000')
lmp.command('fix 3 bilayer nvt/asphere temp 0.02 0.23 $(100.0*dt)')
lmp.command('run 10000')
"fix 4 / command to then go here"
lmp.command('run 40000')
So to summarize, I have to equilbriate my network group first over a
temperature ramp, then similarly equilibriate my bilayer group over
another temperature ramp. I then wish to just have the simulation
continue at T=0.23 and P=0.05 for say 40000 more steps, to analyze its
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.
Thanks,
Paul