(87e39e76) · Commits · 郑智淋 / lammps

doc/compute_temp_eff.html

+3 −3

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		@@ -26,9 +26,9 @@ compute myTemp mobile temp/eff
		<P><B>Description:</B>
		</P>
		<P>Define a computation that calculates the temperature of a group of
		nuclei and electrons using the electron force field. A compute of
		this style can be used by commands that compute a temperature,
		e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_npt_eff.html">fix
		nuclei and electrons in the <A HREF = "pair_eff.html">electron force field</A>
		model. A compute of this style can be used by commands that compute a
		temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_npt_eff.html">fix
		npt/eff</A>, etc.
		</P>
		<P>The temperature is calculated by the formula KE = dim/2 N k T, where

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		@@ -23,9 +23,9 @@ compute myTemp mobile temp/eff :pre
		[Description:]

		Define a computation that calculates the temperature of a group of
		nuclei and electrons using the electron force field. A compute of
		this style can be used by commands that compute a temperature,
		e.g. "thermo_modify"_thermo_modify.html, "fix
		nuclei and electrons in the "electron force field"_pair_eff.html
		model. A compute of this style can be used by commands that compute a
		temperature, e.g. "thermo_modify"_thermo_modify.html, "fix
		npt/eff"_fix_npt_eff.html, etc.

		The temperature is calculated by the formula KE = dim/2 N k T, where

+2 −2

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		@@ -32,8 +32,8 @@ compute of this style can be used by commands that compute a
		temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>.
		</P>
		<P>The operation of this compute is exactly like that described by the
		<A HREF = "compute_temp_region.html">compute temp/region</A> command, where the
		formula for the temperature itself includes the radial electron
		<A HREF = "compute_temp_region.html">compute temp/region</A> command, except that
		the formula for the temperature itself includes the radial electron
		velocity contributions, as discussed by the <A HREF = "compute_temp_eff.html">compute
		temp/eff</A> command.
		</P>

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		@@ -29,8 +29,8 @@ compute of this style can be used by commands that compute a
		temperature, e.g. "thermo_modify"_thermo_modify.html.

		The operation of this compute is exactly like that described by the
		"compute temp/region"_compute_temp_region.html command, where the
		formula for the temperature itself includes the radial electron
		"compute temp/region"_compute_temp_region.html command, except that
		the formula for the temperature itself includes the radial electron
		velocity contributions, as discussed by the "compute
		temp/eff"_compute_temp_eff.html command.

+6 −3

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		@@ -128,8 +128,9 @@ quantities as does the <A HREF = "fix_nh.html">fix nvt</A> command.
		</P>
		<P><B>Restrictions:</B>
		</P>
		<P>This fix works best without Nose-Hoover chain thermostats i.e. using tchain = 1.
		Setting tchain to larger values can result in poor equilibration.
		<P>This fix works best without Nose-Hoover chain thermostats, i.e. using
		tchain = 1. Setting tchain to larger values can result in poor
		equilibration.
		</P>
		<P><B>Related commands:</B>
		</P>
		@@ -138,7 +139,9 @@ temp/rescale</A>, <A HREF = "fix_langevin.html">fix langevin</A>,
		<A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "compute_temp_deform.html">compute
		temp/deform</A>
		</P>
		<P><B>Default:</B> Same as <A HREF = "fix_nh.html">fix nvt</A>, except tchain = 1.
		<P><B>Default:</B>
		</P>
		<P>Same as <A HREF = "fix_nh.html">fix nvt</A>, except tchain = 1.
		</P>
		<HR>