Hello everyone
I do not understand how to explain this line:
Hello everyone
I do not understand how to explain this line:fix 1 all nvt temp 1.0 300.0 0.1
if we use NVT ensemble, is it correct to use temp 1.0 300.0 0.1 for increasing temperature? because I use an ensemble witch say temperature must constant. Is it possible explain it?
using fix nvt does not automatically mean, that you are running an NVT ensemble simulation.
(same goes for fix nve not being automatically in the NVE ensemble, or correspondingly with fix NPT).
it is only a prerequisite, but other conditions must be met as well, e.g. no other manipulations of the system that would transfer energy in or out and fully periodic boundary conditions.
thus when using fix nvt you are using a time integration that is compatible with an NVT ensemble, but if you ramp up the target temperature during a run, you will, of course, not have an NVT ensemble.
in short, it is a mistake to identify all simulations using fix nvt as being an NVT ensemble or similarly other time integration fixes with the corresponding ensemble.
axel.