Non equilibrium transformations | Crooks & Jarzynski theorem for free energy calculations | MD

Non equilibrium free energy calculations, through the Crooks and the Jarzynski theorems, are great tools to avoid introducing a bias into your free energy estimates, but they do not come without their tradeoffs

Sources and materials: Orac Molecular Dynamics (MD) program documentation (FREE download) http://www.chim.unifi.it/orac/ http://www.chim.unifi.it/orac/orac-manual.pdf

Allen, Michael Patrick, and Dominic J. Tildesley. Computer Simulation of Liquids. 2nd ed., Oxford University Press, 2017.

Frenkel, Daan, and Berend Smit. "Understanding molecular simulation: From algorithms to applications." Computational sciences series 1 (2002): 1-638.

Feel free to leave a feedback in the comments

Contacts and Links: Patreon https://www.patreon.com/thecomputationalchemist/ Facebook https://www.facebook.com/thecomputationalchemist/ Instagram https://www.instagram.com/thecomputationalchemist/

If you would like to reach out to me you can do it via social media

For commercial reasons only my email is mauricekarrenbrock@gmail.com ... https://www.youtube.com/watch?v=nI3pHiPbxeg