(f3edd49c) · Commits · 郑智淋 / lammps

doc/fix_ipi.html

+2 −2

Original line number	Diff line number	Diff line
		@@ -87,8 +87,8 @@ environment.

		<A NAME = "IPICPC"></A>

		<P><B>(IPI-CPC)</B> Ceriotti, More and Manolopoulos,
		Comp. Phys. Comm., 185, 1019–1026 (2014)
		<P><B>(IPI-CPC)</B> Ceriotti, More and Manolopoulos, Comp Phys Comm, 185,
		1019-1026 (2014).
		</P>
		<A NAME = "IPI"></A>

doc/fix_ipi.txt

+2 −2

Original line number	Diff line number	Diff line
		@@ -83,8 +83,8 @@ environment.
		:line

		:link(IPICPC)
		[(IPI-CPC)] Ceriotti, More and Manolopoulos,
		Comp. Phys. Comm., 185, 1019–1026 (2014)
		[(IPI-CPC)] Ceriotti, More and Manolopoulos, Comp Phys Comm, 185,
		1019-1026 (2014).

		:link(IPI)
		[(IPI)]

doc/fix_pimd.html

+9 −11

Original line number	Diff line number	Diff line
		@@ -33,7 +33,7 @@
		</UL>
		<P><B>Examples:</B>
		</P>
		<PRE>fix 1 all quantum method nmpimd fmass 1.0 sp 2.0 temp 300.0 nhc 4
		<PRE>fix 1 all pimd method nmpimd fmass 1.0 sp 2.0 temp 300.0 nhc 4
		</PRE>
		<P><B>Description:</B>
		</P>
		@@ -105,7 +105,7 @@ masses of beads, which can be used for the Partial Adiabatic CMD
		<A HREF = "#Hone">(Hone)</A>, or to be set as P, which results in the fictitious
		masses to be equal to the real particle masses.
		</P>
		<P>The keyword <I>sp</I> is a scaling factor on Planck’s constant, which can
		<P>The keyword <I>sp</I> is a scaling factor on Planck's constant, which can
		be useful for debugging or other purposes. The default value of 1.0
		is appropriate for most situations.
		</P>
		@@ -165,31 +165,29 @@ and nhc = 2.
		</P>
		<HR>

		<A NAME = "Feynman"></A>

		<P><B>(Feynman)</B> R. Feynman and A. Hibbs, Chapter 7, Quantum Mechanics and
		Path Integrals, McGraw-Hill, New York (1965).
		<P>:link(Feynman) <B>(Feynman)</B> R. Feynman and A. Hibbs, Chapter 7, Quantum
		Mechanics and Path Integrals, McGraw-Hill, New York (1965).
		</P>
		<A NAME = "Tuckerman"></A>

		<P><B>(Tuckerman)</B> M. Tuckerman and B. Berne, J Chem Phys, 99, 2796 (xxxx).
		<P><B>(Tuckerman)</B> M. Tuckerman and B. Berne, J Chem Phys, 99, 2796 (1993).
		</P>
		<A NAME = "Cao1"></A>

		<P><B>(Cao1)</B> J. Cao and B. Berne, J Chem Phys, 99, 2902 (xxxx).
		<P><B>(Cao1)</B> J. Cao and B. Berne, J Chem Phys, 99, 2902 (1993).
		</P>
		<A NAME = "Cao2"></A>

		<P><B>(Cao2)</B> J. Cao and G. Voth, J Chem Phys, 100, 5093 (xxxx).
		<P><B>(Cao2)</B> J. Cao and G. Voth, J Chem Phys, 100, 5093 (1994).
		</P>
		<A NAME = "Hone"></A>

		<P><B>(Hone)</B> T. Hone, P. Rossky, G. Voth, J Chem Phys, 124,
		154103 (xxxx).
		154103 (2006).
		</P>
		<A NAME = "Calhoun"></A>

		<P><B>(Calhoun)</B> A. Calhoun, M. Pavese, G. Voth, Chem Phys Letters, 262,
		415 (xxxx).
		415 (1996).
		</P>
		</HTML>

doc/fix_pimd.txt

+9 −10

Original line number	Diff line number	Diff line
		@@ -25,7 +25,7 @@ keyword = {method} or {fmass} or {sp} or {temp} or {nhc} :l

		[Examples:]

		fix 1 all quantum method nmpimd fmass 1.0 sp 2.0 temp 300.0 nhc 4 :pre
		fix 1 all pimd method nmpimd fmass 1.0 sp 2.0 temp 300.0 nhc 4 :pre

		[Description:]

		@@ -97,7 +97,7 @@ masses of beads, which can be used for the Partial Adiabatic CMD
		"(Hone)"_#Hone, or to be set as P, which results in the fictitious
		masses to be equal to the real particle masses.

		The keyword {sp} is a scaling factor on Planck’s constant, which can
		The keyword {sp} is a scaling factor on Planck's constant, which can
		be useful for debugging or other purposes. The default value of 1.0
		is appropriate for most situations.

		@@ -157,23 +157,22 @@ and nhc = 2.

		:line

		:link(Feynman)
		[(Feynman)] R. Feynman and A. Hibbs, Chapter 7, Quantum Mechanics and
		Path Integrals, McGraw-Hill, New York (1965).
		:link(Feynman) [(Feynman)] R. Feynman and A. Hibbs, Chapter 7, Quantum
		Mechanics and Path Integrals, McGraw-Hill, New York (1965).

		:link(Tuckerman)
		[(Tuckerman)] M. Tuckerman and B. Berne, J Chem Phys, 99, 2796 (xxxx).
		[(Tuckerman)] M. Tuckerman and B. Berne, J Chem Phys, 99, 2796 (1993).

		:link(Cao1)
		[(Cao1)] J. Cao and B. Berne, J Chem Phys, 99, 2902 (xxxx).
		[(Cao1)] J. Cao and B. Berne, J Chem Phys, 99, 2902 (1993).

		:link(Cao2)
		[(Cao2)] J. Cao and G. Voth, J Chem Phys, 100, 5093 (xxxx).
		[(Cao2)] J. Cao and G. Voth, J Chem Phys, 100, 5093 (1994).

		:link(Hone)
		[(Hone)] T. Hone, P. Rossky, G. Voth, J Chem Phys, 124,
		154103 (xxxx).
		154103 (2006).

		:link(Calhoun)
		[(Calhoun)] A. Calhoun, M. Pavese, G. Voth, Chem Phys Letters, 262,
		415 (xxxx).
		415 (1996).

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