Dear all
I computed the temperature of a region via temp/region
then i assigned it to fix temp/berendsen via fix-modify
(fix temp/berendsen is applied on a group coincide the region at the beginning of simulation)
the goal is to thermostatting that region.
now the problem is that the atoms doesn’t move and their positions won’t update.
any help is appreciated.
best,
Fahim
now the problem is that the atoms doesn't move and their positions won't
update.
Are you time integrating the system?
From the temp/berendsen doc page:
IMPORTANT NOTE: Unlike the fix nvt command which performs Nose/Hoover
thermostatting AND time integration, this fix does NOT perform time
integration. It only modifies velocities to effect thermostatting.
Thus you must use a separate time integration fix, like fix nve to
actually update the positions of atoms using the modified velocities.
Steve
exactly that was the problem
thank you so much.