Stochastic velocity rescaling for Free Energy calculations

From: Braden Kelly (bkelly08_at_uoguelph.ca)
Date: Sat Feb 23 2019 - 15:21:37 CST

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Hello,

 I just saw that a new feature in namd is the stochastic velocity rescaling (thermostat (Bussi et al.).

Has anyone tried it for alchemical free energy calculations? (I am looking at you Brian since I know you do those 🙂 )

Common knowledge tends to be that Langevin is the best thermostat for Free Energy calculations. Does this new algorithm compare favorably with Langevin dynamics free energy calculations?

Thanks,

Braden


Braden Kelly

PhD. Candidate, E.I.T

University of Guelph

Biophysics Interdisciplinary Group (BIG)

"I feel more like I do now than I did when I first got here."


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