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@ -27,7 +27,7 @@
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<LI>zero or more keyword/value pairs may be appended
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<PRE>keyword = <I>axes</I> or <I>scale</I> or <I>region</I>
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<PRE>keyword = <I>axes</I> or <I>scale</I> or <I>region</I> or <I>weight</I>
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<I>axes</I> values = xflag yflag zflag
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xflag,yflag,zflag = 0/1 to exclude/include a dimension in the thermostat
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<I>scale</I> values = type ratio
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@ -36,6 +36,8 @@
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<I>region</I> values = region-ID
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region-ID = ID of region to apply thermostat to
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</PRE>
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<I>weight</I> values = factor
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factor = scale factor to apply to random thermal force
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</UL>
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<P><B>Examples:</B>
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@ -112,6 +114,13 @@ values.
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specified geometric region (and in the fix group). Since atoms can
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enter/leave a region, this test is performed each timestep.
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</P>
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<P>The keyword <I>weight</I> applies the specified scale factor to the Fr term
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in the above equation. A value of 1.0 (the default) leaves it
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unchanged. A value smaller/greater than 1.0 scales its relative
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magnitude as compared to the Ff term. This can be useful for some
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models of thermostatting where a different coupling to the background
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solvent (coupling constant) is desired.
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</P>
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<P>As noted above, fix <I>langevin</I> does not update the coordinates or
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velocities of its atoms, only the forces. It is normally used with a
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<A HREF = "fix_nve.html">fix nve</A> that does the time integration. Fix <I>langevin</I>
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@ -146,7 +155,10 @@ commands</A>.
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<P><A HREF = "fix_nvt.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>, <A HREF = "fix_viscous.html">fix
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viscous</A>
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</P>
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<P><B>Default:</B> none
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<P><B>Default:</B>
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</P>
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<P>The option defaults are axes = 1 1 1, scale = 1.0 for all types, no
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region, and weight = 1.0.
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</P>
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<A NAME = "Dunweg"></A>
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@ -18,7 +18,7 @@ Tstart,Tstop = desired temperature at start/end of run (temperature units) :l
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damp = damping parameter (time units) :l
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seed = random # seed to use for white noise (positive integer) :l
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zero or more keyword/value pairs may be appended :l
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keyword = {axes} or {scale} or {region}
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keyword = {axes} or {scale} or {region} or {weight}
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{axes} values = xflag yflag zflag
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xflag,yflag,zflag = 0/1 to exclude/include a dimension in the thermostat
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{scale} values = type ratio
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@ -26,6 +26,8 @@ keyword = {axes} or {scale} or {region}
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ratio = factor to scale the damping coefficient by
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{region} values = region-ID
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region-ID = ID of region to apply thermostat to :pre
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{weight} values = factor
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factor = scale factor to apply to random thermal force
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:ule
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[Examples:]
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@ -102,6 +104,13 @@ The keyword {region} applies the fix only to atoms that are in the
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specified geometric region (and in the fix group). Since atoms can
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enter/leave a region, this test is performed each timestep.
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The keyword {weight} applies the specified scale factor to the Fr term
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in the above equation. A value of 1.0 (the default) leaves it
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unchanged. A value smaller/greater than 1.0 scales its relative
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magnitude as compared to the Ff term. This can be useful for some
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models of thermostatting where a different coupling to the background
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solvent (coupling constant) is desired.
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As noted above, fix {langevin} does not update the coordinates or
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velocities of its atoms, only the forces. It is normally used with a
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"fix nve"_fix_nve.html that does the time integration. Fix {langevin}
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@ -136,7 +145,10 @@ This fix is not invoked during "energy minimization"_minimize.html.
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"fix nvt"_fix_nvt.html, "fix temp/rescale"_fix_temp_rescale.html, "fix
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viscous"_fix_viscous.html
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[Default:] none
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[Default:]
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The option defaults are axes = 1 1 1, scale = 1.0 for all types, no
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region, and weight = 1.0.
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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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