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compute_modify command

Syntax:

compute_modify compute-ID keyword value ... 

Examples:

compute_modify myTemp extra 0
compute_modify newtemp dynamic yes extra 600 

Description:

Modify one or more parameters of a previously defined compute. Not all compute styles support all parameters.

The extra keyword refers to how many degrees-of-freedom are subtracted (typically from 3N) as a normalizing factor in a temperature computation. Only computes that compute a temperature use this option. The default is 3 which is a correction factor for an ensemble of velocities with zero total linear momentum.

The dynamic keyword determines whether the number of atoms N in the compute group is re-computed each time a temperature is computed. Only compute styles that compute a temperature use this option. By default, N is assumed to be constant. If you are adding atoms to the system (see the fix pour or fix deposit commands) or expect atoms to be lost (e.g. due to evaporation), then this option can be used to insure the temperature is correctly normalized.

Restrictions: none

Related commands:

compute

Default:

The option defaults are extra = 3 and dynamic = no.