X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=posic%2Ftalks%2Fmpi_app.tex;fp=posic%2Ftalks%2Fmpi_app.tex;h=6564df2b0052d59c9c9b2d9f38828ab235ae0c8b;hp=167579f60aa89e20d0d477431f780e6474971dd3;hb=11d967e5fc239da906c00b0e46eb7daf8c057bf9;hpb=f0f8ad95bc74bee7fb7a01f50e67d7c83f932263 diff --git a/posic/talks/mpi_app.tex b/posic/talks/mpi_app.tex index 167579f..6564df2 100644 --- a/posic/talks/mpi_app.tex +++ b/posic/talks/mpi_app.tex @@ -1007,13 +1007,16 @@ r = \unit[2--4]{nm} {\bf Molecular dynamics (MD):}\\ \scriptsize -\begin{tabular}{l r} +\begin{tabular}{p{5cm}|p{7cm}} \hline Basics & Details\\ \hline Microscopic description of N particle system & \\ -Analytical interaction potential & Tersoff-like bond order potential (Erhart/Albe) \\ +\multicolumn{2}{c}{}\\ Numerical integration using Newtons equation of motion as a propagation rule in 6N-dimensional phase space & Velocity Verlet | timestep: \unit[1]{fs} \\ +\multicolumn{2}{c}{}\\ +Analytical interaction potential & Tersoff-like bond order potential (Erhart/Albe) \\ +\multicolumn{2}{c}{}\\ Observables obtained by time and/or ensemble averages & NpT (isothermal-isobaric)\\ %\begin{itemize} %\item Berendsen thermostat: