Hybrid Monte Carlo?

From: David Minh (daveminh_at_gmail.com)
Date: Tue Oct 23 2012 - 09:58:26 CDT

Hi namd users,

Has anybody done hybrid Monte Carlo in NAMD? It seems that it would be quite reasonable to do with tcl scripting (http://www.ks.uiuc.edu/Research/namd/2.7/ug/node10.html) in NAMD if there was an "energy" function that returns the energy of the current system. Basically, you would just need a loop with checkpoint, revert, run, and energy, a random number (probably from tcl), and some conditional statements. Would it be easy to put an "energy" function in NAMD?


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