PREMD in NAMD

From: Matthew Ralph Adendorff (mraden_at_mit.edu)
Date: Mon Feb 10 2014 - 09:27:15 CST

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Good day,

I was wondering if anyone has been able to run Partial Replica Exchange Dynamics (PREMD) in NAMD before, or if it is in fact possible? Running this would require dividing the system into two separate parts, each connected to its own thermostat,as done in:

 J. Phys. Chem. B 2005, 109, 8220-8230

Any advice would be greatly appreciated.

Best regards,

Matthew

Matthew Adendorff
PhD Candidate
Laboratory for Computational Biology and Biophysics
Department of Biological Engineering
Massachusetts Institute of Technology

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