fix_modify command

Syntax

fix_modify fix-ID keyword value ...

• fix-ID = ID of the fix to modify

• one or more keyword/value pairs may be appended

• keyword = temp or press or energy or respa

  temp value = compute ID that calculates a temperature
  press value = compute ID that calculates a pressure
  energy value = yes or no
  respa value = 1 to max respa level or 0 (for outermost level)
  

Examples

fix_modify 3 temp myTemp press myPress
fix_modify 1 energy yes
fix_modify tether respa 2

Description

Modify one or more parameters of a previously defined fix. Only specific fix styles support specific parameters. See the doc pages for individual fix commands for info on which ones support which fix_modify parameters.

The temp keyword is used to determine how a fix computes temperature. The specified compute ID must have been previously defined by the user via the compute command and it must be a style of compute that calculates a temperature. All fixes that compute temperatures define their own compute by default, as described in their documentation. Thus this option allows the user to override the default method for computing T.

The press keyword is used to determine how a fix computes pressure. The specified compute ID must have been previously defined by the user via the compute command and it must be a style of compute that calculates a pressure. All fixes that compute pressures define their own compute by default, as described in their documentation. Thus this option allows the user to override the default method for computing P.

For fixes that calculate a contribution to the potential energy of the system, the energy keyword will include that contribution in thermodynamic output of potential energy. This is because the energy yes setting must be specfied to include the fix’s global or per-atom energy in the calculation performed by the compute pe or compute pe/atom commands. See the thermo_style command for info on how potential energy is output. For fixes that tally a global energy, it can be printed by using the keyword f_ID in the thermo_style custom command, where ID is the fix-ID of the appropriate fix.

Note

You must also specify the energy yes setting for a fix if you are using it when performing an energy minimization and if you want the energy and forces it produces to be part of the optimization criteria.

For fixes that set or modify forces, it may be possible to select at which r-RESPA level the fix operates via the respa keyword. The RESPA level at which the fix is active can be selected. This is a number ranging from 1 to the number of levels. If the RESPA level is larger than the current maximum, the outermost level will be used, which is also the default setting. This default can be restored using a value of 0 for the RESPA level. The affected fix has to be enabled to support this feature; if not, fix_modify will report an error. Active fixes with a custom RESPA level setting are reported with their specified level at the beginning of a r-RESPA run.

Restrictions

none

Related commands

fix, compute temp, compute pressure, thermo_style

Default

The option defaults are temp = ID defined by fix, press = ID defined by fix, energy = no, respa = 0.