From: Streiff, John H. (Streiff.John_at_mayo.edu)
Date: Fri Mar 19 2004 - 11:35:10 CST
I ran a simulated annealing on a protein and have the files (*.psf, etc) of the structure equilibrated at 300 K. I want to use the equilibrated structure in subsequent dynamics calculation at 300K. However, when I use the equlibrated *.psf and *.coor files and assign temperature 300 the output of the energy calculations lists temperature near 0 K. The same happens if I use the *.vel file instead of assigning temperature. How do I initiate a simulation that starts at 300 K?
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