diff --git a/doc/Section_example.html b/doc/Section_example.html index 71f3cd60d544c9aa38fe8428d419dc6b9f3ad140..5e32f0ca3ca7fa49deceb70d8673c388c3661cf9 100644 --- a/doc/Section_example.html +++ b/doc/Section_example.html @@ -45,6 +45,7 @@ Site</A>. <TR><TD >micelle</TD><TD > self-assembly of small lipid-like molecules into 2d bilayers</TD></TR> <TR><TD >min</TD><TD > energy minimization of 2d LJ melt</TD></TR> <TR><TD >msst</TD><TD > MSST shock dynamics</TD></TR> +<TR><TD >neb</TD><TD > nudged elastic band (NEB) calculation for barrier finding</TD></TR> <TR><TD >nemd</TD><TD > non-equilibrium MD of 2d sheared system</TD></TR> <TR><TD >obstacle</TD><TD > flow around two voids in a 2d channel</TD></TR> <TR><TD >peptide</TD><TD > dynamics of a small solvated peptide chain (5-mer)</TD></TR> @@ -53,7 +54,8 @@ Site</A>. <TR><TD >prd</TD><TD > parallel replica dynamics of a vacancy diffusion in bulk Si</TD></TR> <TR><TD >reax</TD><TD > RDX and TATB models using the ReaxFF</TD></TR> <TR><TD >rigid</TD><TD > rigid bodies modeled as independent or coupled</TD></TR> -<TR><TD >shear</TD><TD > sideways shear applied to 2d solid, with and without a void +<TR><TD >shear</TD><TD > sideways shear applied to 2d solid, with and without a void</TD></TR> +<TR><TD >srd</TD><TD > stochastic rotation dynamics (SRD) particles as solvent </TD></TR></TABLE></DIV> <P>Here is how you might run and visualize one of the sample problems: @@ -69,10 +71,6 @@ lmp_linux < in.indent # run the problem </PRE> <HR> -<P>There is also a COUPLE directory which has examples of how to link to -LAMMPS as a library and drive it from a wrapper program. See the -README file for more info. -</P> <P>There is also an ELASTIC directory with an example script for computing elastic constants, using a zero temperature Si example. See the in.elastic file for more info. diff --git a/doc/Section_example.txt b/doc/Section_example.txt index 468e8e8f0a28373debb5c0e850d4472f16388ac8..241f01f70bb2dede64b9da5b2e351a737ef20fbd 100644 --- a/doc/Section_example.txt +++ b/doc/Section_example.txt @@ -41,6 +41,7 @@ melt: rapid melt of 3d LJ system micelle: self-assembly of small lipid-like molecules into 2d bilayers min: energy minimization of 2d LJ melt msst: MSST shock dynamics +neb: nudged elastic band (NEB) calculation for barrier finding nemd: non-equilibrium MD of 2d sheared system obstacle: flow around two voids in a 2d channel peptide: dynamics of a small solvated peptide chain (5-mer) @@ -49,7 +50,8 @@ pour: pouring of granular particles into a 3d box, then chute flow prd: parallel replica dynamics of a vacancy diffusion in bulk Si reax: RDX and TATB models using the ReaxFF rigid: rigid bodies modeled as independent or coupled -shear: sideways shear applied to 2d solid, with and without a void :tb(s=:) +shear: sideways shear applied to 2d solid, with and without a void +srd: stochastic rotation dynamics (SRD) particles as solvent :tb(s=:) Here is how you might run and visualize one of the sample problems: @@ -64,10 +66,6 @@ Running the simulation produces the files {dump.indent} and :line -There is also a COUPLE directory which has examples of how to link to -LAMMPS as a library and drive it from a wrapper program. See the -README file for more info. - There is also an ELASTIC directory with an example script for computing elastic constants, using a zero temperature Si example. See the in.elastic file for more info. diff --git a/doc/Section_tools.html b/doc/Section_tools.html index 556e55ef8e186d71ca5a9a17fe455e8f50f74b07..e48547c76d70d39e5a07f61cc72eef23b3a2d40b 100644 --- a/doc/Section_tools.html +++ b/doc/Section_tools.html @@ -338,6 +338,7 @@ that perform common LAMMPS post-processing tasks, like <UL><LI>extract thermodynamic info from a log file as columns of numbers <LI>plot two columns of thermodynamic info from a log file using GnuPlot <LI>sort the snapshots in a dump file by atom ID +<LI>convert multiple <A HREF = "neb.html">NEB</A> dump files into one dump file for viz <LI>convert dump files into XYZ, CFG, or PDB format for viz by other packages </UL> <P>These are simple scripts built on <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> modules. See the diff --git a/doc/Section_tools.txt b/doc/Section_tools.txt index 73c4140539fafff70fca4aaec6d9d410f197528b..f57f8f7d32d25e22e12e803933d10e14257ac362 100644 --- a/doc/Section_tools.txt +++ b/doc/Section_tools.txt @@ -334,6 +334,7 @@ that perform common LAMMPS post-processing tasks, like extract thermodynamic info from a log file as columns of numbers plot two columns of thermodynamic info from a log file using GnuPlot sort the snapshots in a dump file by atom ID +convert multiple "NEB"_neb.html dump files into one dump file for viz convert dump files into XYZ, CFG, or PDB format for viz by other packages :ul These are simple scripts built on "Pizza.py"_pizza modules. See the