CNS vs. XPLOR starting and ending Temps

John Kuszewski cleric at yale.nospam.graduate.net.invalid
Mon Nov 13 14:39:56 EST 2000


In article <Pine.OSF.4.05.10011121528450.208249-100000 at ucs.orst.edu>, 
ivancicm at ucs.orst.edu (Monika Ivancic) wrote:

> Most of the structures I've seen publish use XPLOR and with those the
> starting temperature for a simulated annealing run is usually 2,000K.
> However in CNS, the starting temp in 'anneal.inp' is suggested to be
> 20,000K for DNA molecules and 50,000K for proteins.  Does anyone know why
> such a big difference in XPLOR vs. CNS starting temps? 

Your CNS script is using torsion angle space dynamics, but your xplor
script is using Cartesian space dynamics.  Since TA dynamics eliminates 
the fastest vibrations, it can take much longer dynamics steps or, 
equivalently, work nicely at much higher temperatures.  

--JK






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