simulation, and afterward use position restraints in conjunction
with constant pressure.
-accelerate group
-
- On each atom in an “accelerate group” an acceleration
- :math:`\mathbf{a}^g` is imposed. This is equivalent to
- an external force. This feature makes it possible to drive the
- system into a non-equilibrium state and enables the performance of
- non-equilibrium MD and hence to obtain transport properties.
- (Deprecated)
-
energy-monitor group
Mutual interactions between all energy-monitor groups are compiled