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SCALING

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.


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