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- NAME
SCALING - Choose scaling methods for constant pressure simulations
- SYNOPSIS
SCALING MOLECULAR
SCALING GROUP
SCALING ATOMIC
- DESCRIPTION
This command allows you to switch between scaling methods when
running with a barostat (see STRESS and ISOSTRESS
directive in this environment. The scaling can be i) ``molecular'', with
the barostat coupled to the center of mass of the molecules
in the system; ii) ``atomic'', and the barostat is coupled to the
coordinates of the atoms; iii) ``group'', with the barostat
coupled to the smallest groups which are not connected by a
constraint. If no constraints have been imposed to system
(see STRETCHING(&POTENTIAL) )
SCALING GROUP and SCALING ATOMIC have the same behavior.
- EXAMPLES
SCALING MOLECULAR
Run with molecular scaling.
SCALING GROUP
Run with group scaling.