Friday morning October 31, nanoHUB tools and home directories will be unavailable from 6 AM to noon (eastern time); we're getting a new file server! All tool sessions will be lost. Also, the web site will be unavailable for about 15 minutes sometime between 8-9 AM. close

Support

Support Options

Submit a Support Ticket

 

Questions and Answers

Kwame W.

In the context of molecular dynamics, when does classical mechanics breakdown?

In the context of molecular dynamics, when does classical mechanics breakdown? I viewed a lecture and wrote down some of the main points that the professor discussed. One of them was the sufficiency of classical mechanics with respect to molecular dynamics. I’m not well versed on the topic but, the example the professor gave was that Hamiltonian classical mechanics can be used to approximate the potential energy and the kinetic energy of atoms, however when very light atoms are present, such as hydrogen, there are quantum effects, and this can cause errors in molecular dynamics simulations. In the case of hydrogen, with respect to molecular dynamics, does that refer hydrogen as a free atom? If so, does the quantum effect still apply when hydrogen is bonded to another atom? Does the quantum effect exist in molecular dynamics simulations of macromolecules like proteins and cell membranes, because such molecules would have many hydrogen atoms?

Thank you.

Report abuse

0 Responses

No answers to this question yet. Be the first to answer this question.

Did you know you can earn points for providing good answers?
Learn more about how points are awarded.

nanoHUB.org, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.