PLEASE do not use the x-plor mailing list any longer - use the
CNS one instead - see: http://groups.yahoo.com/group/cnsbb
> 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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******************************************************************
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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