(6af8a561) · Commits · 郑智淋 / lammps

doc/JPG/pimd.jpg

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		@@ -349,6 +349,7 @@ periodically.
		<LI><A HREF = "prd.html">prd</A> for parallel replica dynamics
		<LI><A HREF = "tad.html">tad</A> for temperature accelerated dynamics
		<LI><A HREF = "temper.html">temper</A> for parallel tempering
		<LI><A HREF = "fix_pimd.html">fix pimd</A> for path-integral molecular dynamics (PIMD)
		</UL>
		<P>NEB is a method for finding transition states and barrier energies.
		PRD and TAD are methods for performing accelerated dynamics to find
		@@ -356,7 +357,14 @@ and perform infrequent events. Parallel tempering or replica exchange
		runs different replicas at a series of temperature to facilitate
		rare-event sampling.
		</P>
		<P>These command can only be used if LAMMPS was built with the "replica"
		<P>These commands can only be used if LAMMPS was built with the REPLICA
		package. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
		for more info on packages.
		</P>
		<P>PIMD runs different replicas whose individual particles are coupled
		together by springs to model a system or ring-polymers.
		</P>
		<P>This commands can only be used if LAMMPS was built with the USER-MISC
		package. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
		for more info on packages.
		</P>

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		@@ -343,7 +343,8 @@ These are the relevant commands:
		"neb"_neb.html for nudged elastic band calculations
		"prd"_prd.html for parallel replica dynamics
		"tad"_tad.html for temperature accelerated dynamics
		"temper"_temper.html for parallel tempering :ul
		"temper"_temper.html for parallel tempering
		"fix pimd"_fix_pimd.html for path-integral molecular dynamics (PIMD) :ul

		NEB is a method for finding transition states and barrier energies.
		PRD and TAD are methods for performing accelerated dynamics to find
		@@ -351,7 +352,14 @@ and perform infrequent events. Parallel tempering or replica exchange
		runs different replicas at a series of temperature to facilitate
		rare-event sampling.

		These command can only be used if LAMMPS was built with the "replica"
		These commands can only be used if LAMMPS was built with the REPLICA
		package. See the "Making LAMMPS"_Section_start.html#start_3 section
		for more info on packages.

		PIMD runs different replicas whose individual particles are coupled
		together by springs to model a system or ring-polymers.

		This commands can only be used if LAMMPS was built with the USER-MISC
		package. See the "Making LAMMPS"_Section_start.html#start_3 section
		for more info on packages.

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		@@ -33,7 +33,7 @@

		<LI>style_name = <I>nvt</I> or <I>npt</I> or <I>nph</I>

		<PRE>one or more keyword value pairs may be appended
		<PRE>one or more keyword/value pairs may be appended
		keyword = <I>temp</I> or <I>iso</I> or <I>aniso</I> or <I>tri</I> or <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> or <I>couple</I> or <I>tchain</I> or <I>pchain</I> or <I>mtk</I> or <I>tloop</I> or <I>ploop</I> or <I>nreset</I> or <I>drag</I> or <I>dilate</I> or <I>scalexy</I> or <I>scaleyz</I> or <I>scalexz</I> or <I>flip</I> or <I>fixedpoint</I>
		<I>temp</I> values = Tstart Tstop Tdamp
		Tstart,Tstop = external temperature at start/end of run

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		@@ -21,7 +21,7 @@ fix ID group-ID style_name keyword value ... :pre

		ID, group-ID are documented in "fix"_fix.html command :ulb,l
		style_name = {nvt} or {npt} or {nph} :l
		one or more keyword value pairs may be appended
		one or more keyword/value pairs may be appended
		keyword = {temp} or {iso} or {aniso} or {tri} or {x} or {y} or {z} or {xy} or {yz} or {xz} or {couple} or {tchain} or {pchain} or {mtk} or {tloop} or {ploop} or {nreset} or {drag} or {dilate} or {scalexy} or {scaleyz} or {scalexz} or {flip} or {fixedpoint}
		{temp} values = Tstart Tstop Tdamp
		Tstart,Tstop = external temperature at start/end of run