2006-09-22 00:22:34 +08:00
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"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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2007-02-10 05:40:32 +08:00
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compute_modify command :h3
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2006-09-22 00:22:34 +08:00
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[Syntax:]
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2007-02-10 05:40:32 +08:00
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compute_modify compute-ID keyword value ... :pre
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2006-09-22 00:22:34 +08:00
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2007-02-10 05:40:32 +08:00
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compute-ID = ID of the compute to modify :ulb,l
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2006-09-22 00:22:34 +08:00
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one or more keyword/value pairs may be listed :l
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2006-12-13 08:37:25 +08:00
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keyword = {extra} or {dynamic} :l
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2006-09-22 00:22:34 +08:00
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{extra} value = N
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2006-12-13 08:37:25 +08:00
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N = # of extra degrees of freedom to subtract
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{dynamic} value = {yes} or {no}
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2007-11-02 00:46:50 +08:00
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yes/no = do or do not recompute the number of atoms contributing to the temperature
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{thermo} value = {yes} or {no}
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yes/no = do or do not add contributions from fixes to the potential energy :pre
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2006-09-22 00:22:34 +08:00
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:ule
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[Examples:]
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2007-02-10 05:40:32 +08:00
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compute_modify myTemp extra 0
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compute_modify newtemp dynamic yes extra 600 :pre
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2006-09-22 00:22:34 +08:00
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[Description:]
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2007-02-10 05:40:32 +08:00
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Modify one or more parameters of a previously defined compute. Not
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all compute styles support all parameters.
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2006-09-22 00:22:34 +08:00
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The {extra} keyword refers to how many degrees-of-freedom are
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2007-02-10 05:40:32 +08:00
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subtracted (typically from 3N) as a normalizing factor in a
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temperature computation. Only computes that compute a temperature use
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2008-05-17 06:14:01 +08:00
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this option. The default is 2 or 3 for "2d or 3d
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systems"_dimension.html which is a correction factor for an ensemble
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of velocities with zero total linear momentum.
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2006-09-22 00:22:34 +08:00
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2006-12-13 08:37:25 +08:00
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The {dynamic} keyword determines whether the number of atoms N in the
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2007-02-10 05:40:32 +08:00
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compute group is re-computed each time a temperature is computed.
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Only compute styles that compute a temperature use this option. By
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default, N is assumed to be constant. If you are adding atoms to the
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system (see the "fix pour"_fix_pour.html or "fix
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2006-12-13 08:37:25 +08:00
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deposit"_fix_deposit.html commands) or expect atoms to be lost
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(e.g. due to evaporation), then this option can be used to insure the
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temperature is correctly normalized.
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2007-11-02 00:46:50 +08:00
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The {thermo} keyword determines whether the potential energy
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contribution calculated by some "fixes"_fix.html is added to the
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2009-04-02 06:25:09 +08:00
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potential energy calculated by the compute. Currently, only the
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compute of style {pe} uses this option. See the doc pages for
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"individual fixes"_fix.html for details.
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2007-11-02 00:46:50 +08:00
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2006-09-22 00:22:34 +08:00
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[Restrictions:] none
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[Related commands:]
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2007-02-10 05:40:32 +08:00
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"compute"_compute.html
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2006-09-22 00:22:34 +08:00
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[Default:]
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2008-05-17 06:14:01 +08:00
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The option defaults are extra = 2 or 3 for 2d or 3d systems and
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dynamic = no. Thermo is {yes} if the compute of style {pe} was
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defined with no extra keywords; otherwise it is {no}.
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