Introduction to ESPResSo
Introduction to ESPResSo
Introduction to ESPResSo
You also want an ePaper? Increase the reach of your titles
YUMPU automatically turns print PDFs into web optimized ePapers that Google loves.
Analysis<br />
http://www.icp.uni-stuttgart.de<br />
<br />
<br />
Analysis can be done on Tcl level!<br />
<br />
<br />
<br />
Use part print <strong>to</strong> get particle positions, velocities, etc.<br />
Allows for anything you can think of<br />
… but maybe slow<br />
<br />
<br />
slow numerics in Tcl<br />
not parallel<br />
Parallel Analysis in C analyze<br />
<br />
<br />
Many different observables<br />
<br />
<br />
<br />
Energies, pressures, stress tensor…<br />
Minimal distances, RDF, structure fac<strong>to</strong>r, …<br />
Polymer observables: end-<strong>to</strong>-end distance, radius of gyration, …<br />
Analyzing several configurations<br />
<br />
S<strong>to</strong>re configuration analyze append<br />
<br />
Retreive s<strong>to</strong>red configurations analyze configs<br />
<br />
<br />
Some analysis commands can handle s<strong>to</strong>red configs (e.g. analyze )<br />
More Advanced Analysis → Recent developments<br />
Olaf Lenz<br />
<strong>Introduction</strong><br />
27/29
Change language