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@ -68,7 +68,9 @@ into the particle. As derived from the fluctuation/dissipation
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theorum, its magnitude is proportional to sqrt(T m / dt damp), where T
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is the desired temperature, m is the mass of the particle, dt is the
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timestep size, and damp is the damping factor. Random numbers are
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used to randomize the direction and magnitude of this force.
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used to randomize the direction and magnitude of this force as
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described in <A HREF = "#Dunweg">(Dunweg)</A>, where a uniform random number is used
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(instead of a Gaussian random number) for speed.
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</P>
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<P>The desired temperature at each timestep is a ramped value during the
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run from <I>Tstart</I> to <I>Tstop</I>.
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@ -146,4 +148,8 @@ viscous</A>
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</P>
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<P><B>Default:</B> none
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</P>
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<A NAME = "Dunweg"></A>
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<P><B>(Dunweg)</B> Dunweg and Paul, Int J of Modern Physics C, 2, 817-27 (1991).
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</P>
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</HTML>
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@ -58,7 +58,9 @@ into the particle. As derived from the fluctuation/dissipation
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theorum, its magnitude is proportional to sqrt(T m / dt damp), where T
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is the desired temperature, m is the mass of the particle, dt is the
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timestep size, and damp is the damping factor. Random numbers are
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used to randomize the direction and magnitude of this force.
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used to randomize the direction and magnitude of this force as
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described in "(Dunweg)"_#Dunweg, where a uniform random number is used
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(instead of a Gaussian random number) for speed.
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The desired temperature at each timestep is a ramped value during the
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run from {Tstart} to {Tstop}.
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@ -135,3 +137,6 @@ This fix is not invoked during "energy minimization"_minimize.html.
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viscous"_fix_viscous.html
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[Default:] none
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:link(Dunweg)
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[(Dunweg)] Dunweg and Paul, Int J of Modern Physics C, 2, 817-27 (1991).
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@ -52,10 +52,11 @@ fix 2 all nph aniso 0.0 0.0 0.0 0.0 NULL NULL 1000.0
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</P>
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<P>Perform constant NPH integration to update positions and velocities
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each timestep for atoms in the group using a Nose/Hoover pressure
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barostat. P is pressure. This creates a system trajectory consistent
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with the isobaric ensemble. Unlike <A HREF = "fix_npt.html">fix npt</A>,
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temperature will not be controlled if no other fix is used.
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Temperature can be controlled independently by using "<A HREF = "fix_langevin.html">fix
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barostat <A HREF = "#Hoover">(Hoover)</A>, implemented as described in
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<A HREF = "#Melchionna">(Melchionna)</A>. P is pressure. This creates a system
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trajectory consistent with the isobaric ensemble. Unlike <A HREF = "fix_npt.html">fix
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npt</A>, temperature will not be controlled if no other fix
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is used. Temperature can be controlled independently by using "<A HREF = "fix_langevin.html">fix
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langevin</A> or <A HREF = "fix_temp_rescale.html">fix
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temp/rescale</A>.
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</P>
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@ -197,4 +198,15 @@ pressure via Nose/Hoover.
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</P>
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<P>The keyword defaults are drag = 0.0 and dilate = all.
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</P>
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<HR>
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<A NAME = "Hoover"></A>
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<P><B>(Hoover)</B> Hoover, Phys Rev A, 34, 2499 (1986).
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</P>
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<A NAME = "Melchionna"></A>
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<P><B>(Melchionna)</B> Melchionna, Ciccotti, Holian, Molecular Physics, 78,
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533-44 (1993).
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</P>
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</HTML>
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@ -43,10 +43,11 @@ fix 2 all nph aniso 0.0 0.0 0.0 0.0 NULL NULL 1000.0 :pre
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Perform constant NPH integration to update positions and velocities
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each timestep for atoms in the group using a Nose/Hoover pressure
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barostat. P is pressure. This creates a system trajectory consistent
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with the isobaric ensemble. Unlike "fix npt"_fix_npt.html,
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temperature will not be controlled if no other fix is used.
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Temperature can be controlled independently by using ""fix
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barostat "(Hoover)"_#Hoover, implemented as described in
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"(Melchionna)"_#Melchionna. P is pressure. This creates a system
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trajectory consistent with the isobaric ensemble. Unlike "fix
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npt"_fix_npt.html, temperature will not be controlled if no other fix
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is used. Temperature can be controlled independently by using ""fix
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langevin"_fix_langevin.html or "fix
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temp/rescale"_fix_temp_rescale.html.
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@ -186,3 +187,12 @@ pressure via Nose/Hoover.
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[Default:]
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The keyword defaults are drag = 0.0 and dilate = all.
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:line
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:link(Hoover)
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[(Hoover)] Hoover, Phys Rev A, 34, 2499 (1986).
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:link(Melchionna)
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[(Melchionna)] Melchionna, Ciccotti, Holian, Molecular Physics, 78,
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533-44 (1993).
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@ -52,9 +52,11 @@ fix 2 water npt 300.0 300.0 100.0 aniso 0.0 0.0 0.0 0.0 NULL NULL 1000.0 dilate
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</P>
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<P>Perform constant NPT integration to update positions and velocities
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each timestep for atoms in the group using a Nose/Hoover temperature
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thermostat and Nose/Hoover pressure barostat. P is pressure; T is
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temperature. This creates a system trajectory consistent with the
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isothermal-isobaric ensemble.
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thermostat <A HREF = "#Hoover1">(Hoover1)</A> and Nose/Hoover pressure barostat
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<A HREF = "#Hoover2">(Hoover2)</A>, implemented as described in
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<A HREF = "#Melchionna">(Melchionna)</A>. P is pressure; T is temperature. This
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creates a system trajectory consistent with the isothermal-isobaric
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ensemble.
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</P>
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<P>The desired temperature at each timestep is a ramped value during the
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run from <I>Tstart</I> to <I>Tstop</I>. The <I>Tdamp</I> parameter is specified in
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@ -201,4 +203,19 @@ the Nose/Hoover formulation.
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</P>
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<P>The keyword defaults are drag = 0.0 and dilate = all.
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</P>
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<HR>
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<A NAME = "Hoover1"></A>
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<P><B>(Hoover1)</B> Hoover, Phys Rev A, 31, 1695 (1985).
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</P>
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<A NAME = "Hoover2"></A>
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<P><B>(Hoover2)</B> Hoover, Phys Rev A, 34, 2499 (1986).
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</P>
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<A NAME = "Melchionna"></A>
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<P><B>(Melchionna)</B> Melchionna, Ciccotti, Holian, Molecular Physics, 78,
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533-44 (1993).
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</P>
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</HTML>
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@ -41,9 +41,11 @@ fix 2 water npt 300.0 300.0 100.0 aniso 0.0 0.0 0.0 0.0 NULL NULL 1000.0 dilate
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Perform constant NPT integration to update positions and velocities
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each timestep for atoms in the group using a Nose/Hoover temperature
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thermostat and Nose/Hoover pressure barostat. P is pressure; T is
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temperature. This creates a system trajectory consistent with the
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isothermal-isobaric ensemble.
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thermostat "(Hoover1)"_#Hoover1 and Nose/Hoover pressure barostat
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"(Hoover2)"_#Hoover2, implemented as described in
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"(Melchionna)"_#Melchionna. P is pressure; T is temperature. This
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creates a system trajectory consistent with the isothermal-isobaric
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ensemble.
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The desired temperature at each timestep is a ramped value during the
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run from {Tstart} to {Tstop}. The {Tdamp} parameter is specified in
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@ -189,3 +191,15 @@ the Nose/Hoover formulation.
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[Default:]
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The keyword defaults are drag = 0.0 and dilate = all.
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:line
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:link(Hoover1)
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[(Hoover1)] Hoover, Phys Rev A, 31, 1695 (1985).
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:link(Hoover2)
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[(Hoover2)] Hoover, Phys Rev A, 34, 2499 (1986).
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:link(Melchionna)
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[(Melchionna)] Melchionna, Ciccotti, Holian, Molecular Physics, 78,
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533-44 (1993).
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@ -40,8 +40,8 @@ fix 1 all nvt 300.0 300.0 100.0 drag 0.2
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</P>
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<P>Perform constant NVT integration to update positions and velocities
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each timestep for atoms in the group using a Nose/Hoover temperature
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thermostat. V is volume; T is temperature. This creates a system
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trajectory consistent with the canonical ensemble.
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thermostat <A HREF = "#Hoover">(Hoover)</A>. V is volume; T is temperature. This
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creates a system trajectory consistent with the canonical ensemble.
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</P>
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<P>The desired temperature at each timestep is a ramped value during the
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run from <I>Tstart</I> to <I>Tstop</I>. The <I>Tdamp</I> parameter is specified in
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@ -125,4 +125,10 @@ temp/rescale</A>, <A HREF = "fix_langevin.html">fix langevin</A>,
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</P>
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<P>The keyword defaults are drag = 0.0.
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</P>
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<HR>
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<A NAME = "Hoover"></A>
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<P><B>(Hoover)</B> Hoover, Phys Rev A, 31, 1695 (1985).
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</P>
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</HTML>
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@ -31,8 +31,8 @@ fix 1 all nvt 300.0 300.0 100.0 drag 0.2 :pre
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Perform constant NVT integration to update positions and velocities
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each timestep for atoms in the group using a Nose/Hoover temperature
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thermostat. V is volume; T is temperature. This creates a system
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trajectory consistent with the canonical ensemble.
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thermostat "(Hoover)"_#Hoover. V is volume; T is temperature. This
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creates a system trajectory consistent with the canonical ensemble.
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The desired temperature at each timestep is a ramped value during the
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run from {Tstart} to {Tstop}. The {Tdamp} parameter is specified in
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@ -115,3 +115,8 @@ temp/rescale"_fix_temp_rescale.html, "fix langevin"_fix_langevin.html,
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[Default:]
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The keyword defaults are drag = 0.0.
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:line
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:link(Hoover)
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[(Hoover)] Hoover, Phys Rev A, 31, 1695 (1985).
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