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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7877 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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pscrozi
2012-03-01 19:23:14 +00:00
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20
doc/kspace_style.html
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@ -132,6 +132,14 @@ smaller than the reference force.
to determine the number of K-space vectors for style <I>ewald</I> or the
FFT grid size for style <I>pppm</I>.
</P>
<P>RMS force errors in real space for <I>ewald</I> and <I>pppm</I> are estimated
using equation 18 of <A HREF = "#Kolafa">(Kolafa)</A>, which is also referenced as
equation 9 of <A HREF = "#Petersen">(Petersen)</A>. RMS force errors in K-space
for <I>ewald</I> are estimated using equation 11 of <A HREF = "#Petersen">(Petersen)</A>,
which is similar to equation 32 of <A HREF = "#Kolafa">(Kolafa)</A>. RMS force errors
in K-space for <I>pppm</I> are estimated using equation 38 of
<A HREF = "#Deserno">(Deserno)</A>.
</P>
<P>See the <A HREF = "kspace_modify.html">kspace_modify</A> command for additional
options of the K-space solvers that can be set, including a <I>force</I>
option for setting an absoulte RMS error in forces, as opposed to a
@ -199,11 +207,23 @@ lj/coul</A>, <A HREF = "pair_buck.html">pair_style buck/coul/long</A>
<P><B>(Darden)</B> Darden, York, Pedersen, J Chem Phys, 98, 10089 (1993).
</P>
<A NAME = "Deserno"></A>
<P><B>(Deserno)</B> Deserno and Holm, J Chem Phys, 109, 7694 (1998).
</P>
<A NAME = "Hockney"></A>
<P><B>(Hockney)</B> Hockney and Eastwood, Computer Simulation Using Particles,
Adam Hilger, NY (1989).
</P>
<A NAME = "Kolafa"></A>
<P><B>(Kolafa)</B> Kolafa and Perram, Molecular Simualtion, 9, 351 (1992).
</P>
<A NAME = "Petersen"></A>
<P><B>(Petersen)</B> Petersen, J Chem Phys, 103, 3668 (1995).
</P>
<A NAME = "Pollock"></A>
<P><B>(Pollock)</B> Pollock and Glosli, Comp Phys Comm, 95, 93 (1996).

19
doc/kspace_style.txt
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@ -127,6 +127,14 @@ The accuracy setting is used in conjunction with the pairwise cutoff
to determine the number of K-space vectors for style {ewald} or the
FFT grid size for style {pppm}.
RMS force errors in real space for {ewald} and {pppm} are estimated
using equation 18 of "(Kolafa)"_#Kolafa, which is also referenced as
equation 9 of "(Petersen)"_#Petersen. RMS force errors in K-space
for {ewald} are estimated using equation 11 of "(Petersen)"_#Petersen,
which is similar to equation 32 of "(Kolafa)"_#Kolafa. RMS force errors
in K-space for {pppm} are estimated using equation 38 of
"(Deserno)"_#Deserno.
See the "kspace_modify"_kspace_modify.html command for additional
options of the K-space solvers that can be set, including a {force}
option for setting an absoulte RMS error in forces, as opposed to a
@ -193,12 +201,23 @@ kspace_style none :pre
:link(Darden)
[(Darden)] Darden, York, Pedersen, J Chem Phys, 98, 10089 (1993).
:link(Deserno)
[(Deserno)] Deserno and Holm, J Chem Phys, 109, 7694 (1998).
:link(Hockney)
[(Hockney)] Hockney and Eastwood, Computer Simulation Using Particles,
Adam Hilger, NY (1989).
:link(Kolafa)
[(Kolafa)] Kolafa and Perram, Molecular Simualtion, 9, 351 (1992).
:link(Petersen)
[(Petersen)] Petersen, J Chem Phys, 103, 3668 (1995).
:link(Pollock)
[(Pollock)] Pollock and Glosli, Comp Phys Comm, 95, 93 (1996).
:link(Veld)
[(Veld)] In 't Veld, Ismail, Grest, J Chem Phys, in press (2007).