(1d) How to Recognize Garbage | AIChE

(1d) How to Recognize Garbage


Shirts, M. - Presenter, University of Colorado Boulder
One of the most difficult problems when starting to perform atomistic simulations is identifying when the output of a simulation corresponds to what you actually put in. In this workshop, we will cover a number of ways to examine and diagnose what can go wrong with then simulations, so that the results properly reflect the model you intend to simulate, rather than something nonphysical that keeps you and your advisor tearing their hair out for weeks instead of generating cool science. Examples will be presented in LAMMPS and GROMACS, but techniques and principles will be generally applicable to any software.