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@ -17,9 +17,14 @@
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</P>
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<PRE>fix ID group-ID temp/berendsen Tstart Tstop Tdamp
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</PRE>
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<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
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<LI>temp/berendsen = style name of this fix command
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<LI>Tstart,Tstop = desired temperature at start/end of run
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<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
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<LI>temp/berendsen = style name of this fix command
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<LI>Tstart,Tstop = desired temperature at start/end of run
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<PRE> Tstart can be a variable (see below)
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</PRE>
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<LI>Tdamp = temperature damping parameter (time units)
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</UL>
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<P><B>Examples:</B>
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@ -46,6 +51,17 @@ example, a value of 100.0 means to relax the temperature in a timespan
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of (roughly) 100 time units (tau or fmsec or psec - see the
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<A HREF = "units.html">units</A> command).
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</P>
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<P><I>Tstart</I> can be specified as an equal-style <A HREF = "variable.html">variable</A>.
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In this case, the <I>Tstop</I> setting is ignored. If the value is a
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variable, it should be specified as v_name, where name is the variable
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name. In this case, the variable will be evaluated each timestep, and
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its value used to determine the target temperature.
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</P>
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<P>Equal-style variables can specify formulas with various mathematical
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functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
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keywords for the simulation box parameters and timestep and elapsed
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time. Thus it is easy to specify a time-dependent temperature.
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</P>
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<P>IMPORTANT NOTE: Unlike the <A HREF = "fix_nh.html">fix nvt</A> command which
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performs Nose/Hoover thermostatting AND time integration, this fix
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does NOT perform time integration. It only modifies velocities to
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@ -13,10 +13,11 @@ fix temp/berendsen/cuda command :h3
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fix ID group-ID temp/berendsen Tstart Tstop Tdamp :pre
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ID, group-ID are documented in "fix"_fix.html command
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temp/berendsen = style name of this fix command
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Tstart,Tstop = desired temperature at start/end of run
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Tdamp = temperature damping parameter (time units) :ul
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ID, group-ID are documented in "fix"_fix.html command :ulb,l
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temp/berendsen = style name of this fix command :l
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Tstart,Tstop = desired temperature at start/end of run :l
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Tstart can be a variable (see below) :pre
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Tdamp = temperature damping parameter (time units) :l,ule
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[Examples:]
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@ -42,6 +43,17 @@ example, a value of 100.0 means to relax the temperature in a timespan
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of (roughly) 100 time units (tau or fmsec or psec - see the
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"units"_units.html command).
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{Tstart} can be specified as an equal-style "variable"_variable.html.
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In this case, the {Tstop} setting is ignored. If the value is a
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variable, it should be specified as v_name, where name is the variable
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name. In this case, the variable will be evaluated each timestep, and
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its value used to determine the target temperature.
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Equal-style variables can specify formulas with various mathematical
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functions, and include "thermo_style"_thermo_style.html command
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keywords for the simulation box parameters and timestep and elapsed
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time. Thus it is easy to specify a time-dependent temperature.
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IMPORTANT NOTE: Unlike the "fix nvt"_fix_nh.html command which
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performs Nose/Hoover thermostatting AND time integration, this fix
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does NOT perform time integration. It only modifies velocities to
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@ -19,11 +19,18 @@
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</P>
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<PRE>fix ID group-ID temp/rescale N Tstart Tstop window fraction
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</PRE>
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<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
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<LI>temp/rescale = style name of this fix command
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<LI>N = perform rescaling every N steps
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<LI>Tstart,Tstop = desired temperature at start/end of run (temperature units)
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<LI>window = only rescale if temperature is outside this window (temperature units)
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<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
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<LI>temp/rescale = style name of this fix command
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<LI>N = perform rescaling every N steps
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<LI>Tstart,Tstop = desired temperature at start/end of run (temperature units)
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<PRE> Tstart can be a variable (see below)
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</PRE>
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<LI>window = only rescale if temperature is outside this window (temperature units)
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<LI>fraction = rescale to target temperature by this fraction
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</UL>
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<P><B>Examples:</B>
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@ -48,6 +55,17 @@ before thermostatting takes place; see the description below.
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ramped value between the <I>Tstart</I> and <I>Tstop</I> temperatures at the
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beginning and end of the run.
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</P>
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<P><I>Tstart</I> can be specified as an equal-style <A HREF = "variable.html">variable</A>.
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In this case, the <I>Tstop</I> setting is ignored. If the value is a
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variable, it should be specified as v_name, where name is the variable
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name. In this case, the variable will be evaluated each timestep, and
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its value used to determine the target temperature.
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</P>
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<P>Equal-style variables can specify formulas with various mathematical
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functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
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keywords for the simulation box parameters and timestep and elapsed
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time. Thus it is easy to specify a time-dependent temperature.
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</P>
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<P>Rescaling is only performed if the difference between the current and
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desired temperatures is greater than the <I>window</I> value. The amount
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of rescaling that is applied is a <I>fraction</I> (from 0.0 to 1.0) of the
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@ -14,12 +14,13 @@ fix temp/rescale/limit/cuda command :h3
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fix ID group-ID temp/rescale N Tstart Tstop window fraction :pre
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ID, group-ID are documented in "fix"_fix.html command
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temp/rescale = style name of this fix command
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N = perform rescaling every N steps
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Tstart,Tstop = desired temperature at start/end of run (temperature units)
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window = only rescale if temperature is outside this window (temperature units)
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fraction = rescale to target temperature by this fraction :ul
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ID, group-ID are documented in "fix"_fix.html command :ulb,l
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temp/rescale = style name of this fix command :l
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N = perform rescaling every N steps :l
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Tstart,Tstop = desired temperature at start/end of run (temperature units) :l
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Tstart can be a variable (see below) :pre
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window = only rescale if temperature is outside this window (temperature units) :l
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fraction = rescale to target temperature by this fraction :l,ule
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[Examples:]
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@ -43,6 +44,17 @@ Rescaling is performed every N timesteps. The target temperature is a
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ramped value between the {Tstart} and {Tstop} temperatures at the
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beginning and end of the run.
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{Tstart} can be specified as an equal-style "variable"_variable.html.
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In this case, the {Tstop} setting is ignored. If the value is a
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variable, it should be specified as v_name, where name is the variable
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name. In this case, the variable will be evaluated each timestep, and
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its value used to determine the target temperature.
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|
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Equal-style variables can specify formulas with various mathematical
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functions, and include "thermo_style"_thermo_style.html command
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keywords for the simulation box parameters and timestep and elapsed
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time. Thus it is easy to specify a time-dependent temperature.
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Rescaling is only performed if the difference between the current and
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desired temperatures is greater than the {window} value. The amount
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of rescaling that is applied is a {fraction} (from 0.0 to 1.0) of the
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