[lammps-users] multiple ensembles

Greeting

First sorry for my primitive question.
I’m trying to find a direct way for multiple ensemble simulation.
for example, I have a 50 ps NVT,then 50 ps NPT and …
Now I use the last coordination in dump file for next ensemble.

Thanks in advance
Bests
Ozma

Greeting

First sorry for my primitive question.
I'm trying to find a direct way for multiple ensemble simulation.
for example, I have a 50 ps NVT,then 50 ps NPT and ...
Now I use the last coordination in dump file for next ensemble.

just use the unfix command to remove a time
integration fix and then define a new one.

please note that a time span of 50ps is not very long
for classical MD and thus it is unlikely, that there will
be much of a difference because of the different fixes.

axel.