Hi lammps-users,
I’d like to adjust the temperature of a system in an approximately exponential manner with the time, like T=T0exp(-c*dt), where c is a constant number, T0 is the starting temperature.
Can I use lammps to realize it and how should i do?
Any help would be appreciated.
Best Regards,
Ding Jia
Hi lammps-users,
I'd like to adjust the temperature of a system in an approximately
exponential manner with the time, like T=T0exp(-c*dt), where c is a constant
number, T0 is the starting temperature.
Can I use lammps to realize it and how should i do?
right now only linear temperature gradients are available.
but you could use a loop construct and approximate
your exponential temperature gradient through piece-wise
linear gradients. but you should keep in mind, that
thermostat algorithms have their own time constant
for reacting to changes in the target temperature.
what do you need this for? simulated annealing?
axel.
Fix langevin, which is one thermostat option in LAMMPS,
allows the target T to be specified as a variable, which
means you can have a time-dependent T. See the doc
page for details. This could be added as a feature
to fix nvt as well, but no one has done it.
Steve