[cnsbb] cns_solve

Gerard "DVD" Kleywegt gerard at xray.bmc.uu.se
Tue May 15 08:48:49 EST 2001


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> How can I take the temperature of final minimization stage at 300K.

in straightforward energy minimisation temperature
plays no role

> I have been using the anneal.inp file that cames with the 
> CNS_SOLVE package, and the final temperature always get 0K.

- the "temperature" in annealing has nothing to do with
  physical temperature - it is simply a control parameter
  of the algorithm. so you should not be worried that
  the final temperature is not "room temperature". on
  the other hand, at a "temperature" of 0 nothing much
  will change in your model

- if you insist and want to change the script, you should
  change the line "evaluate ($final_t = 0)" to
  "evaluate ($final_t = 300)" in inputs/nmr_calc/anneal.inp


--gerard



> Thanks for your help...
> 
> Marcius SA
> PhD.
> Centro nacional de ressonancia magnetica nuclear
> bioquimica medica - UFRJ - Brazil
> 
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> 
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******************************************************************
                        Gerard J.  Kleywegt
Dept. of Cell & Molecular Biology  Bolshevik University of Uppsala
                Biomedical Centre  Box 596
                SE-751 24 Uppsala  SWEDEN

    http://xray.bmc.uu.se/gerard/  mailto:gerard at xray.bmc.uu.se
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