forked from lijiext/lammps
73 lines
2.6 KiB
Plaintext
73 lines
2.6 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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fix_modify command :h3
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[Syntax:]
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fix_modify fix-ID keyword value ... :pre
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fix-ID = ID of the fix to modify :ulb,l
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one or more keyword/value pairs may be appended :l
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keyword = {temp} or {press} or {energy} :l
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{temp} value = compute ID that calculates a temperature
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{press} value = compute ID that calculates a pressure
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{energy} value = {yes} or {no} :pre
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:ule
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[Examples:]
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fix_modify 3 temp myTemp press myPress
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fix_modify 1 energy yes :pre
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[Description:]
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Modify one or more parameters of a previously defined fix. Only
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specific fix styles support specific parameters. See the doc pages
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for individual fix commands for info on which ones support which
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fix_modify parameters.
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The {temp} keyword is used to determine how a fix computes
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temperature. The specified compute ID must have been previously
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defined by the user via the "compute"_compute.html command and it must
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be a style of compute that calculates a temperature. All fixes that
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compute temperatures define their own compute by default, as described
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in their documentation. Thus this option allows the user to override
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the default method for computing T.
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The {press} keyword is used to determine how a fix computes pressure.
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The specified compute ID must have been previously defined by the user
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via the "compute"_compute.html command and it must be a style of
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compute that calculates a pressure. All fixes that compute pressures
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define their own compute by default, as described in their
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documentation. Thus this option allows the user to override the
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default method for computing P.
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For fixes that calculate a contribution to the potential energy of the
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system, the {energy} keyword will include that contribution in
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thermodynamic output of potential energy. See the
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"thermo_style"_thermo_style.html command for info on how potential
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energy is output. The contribution by itself can be printed by using
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the keyword f_ID in the thermo_style custom command, where ID is the
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fix-ID of the appropriate fix. Note that you must use this setting
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for a fix if you are using it when performing an "energy
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minimization"_minimize.html and if you want the energy and forces it
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produces to be part of the optimization criteria.
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[Restrictions:] none
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[Related commands:]
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"fix"_fix.html, "compute temp"_compute_temp.html, "compute
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pressure"_compute_pressure.html, "thermo_style"_thermo_style.html
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[Default:]
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The option defaults are temp = ID defined by fix, press = ID defined
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by fix, energy = no.
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