Re: [modeller_usage] SA IN optimize.py
i would like to implement simulated anealing protocol in optimize.py script.along with default optimization
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Today's Topics:
1. Re: DOPE (Modeller Caretaker) 2. regarding DOPE score (vidhya sankar) 3. regrding superpose.py (vidhya sankar) 4. ref: SUPERPOSE.PY (vidhya sankar) 5. Re: regarding DOPE score (Modeller Caretaker)
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Message: 1 Date: Thu, 09 Aug 2007 12:57:42 -0700 From: Modeller Caretaker Subject: Re: [modeller_usage] DOPE To: Ester Fust? Dom?nguez Cc: modeller_usage@salilab.org Message-ID: 46BB71B6.8070207@salilab.org Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Ester Fust? Dom?nguez wrote: > How can I see the DOPE score profile? I don't know how to use > *assess_dope* command.
There is an example at the end of the basic tutorial at http://salilab.org/modeller/tutorial/basic.html
Ben Webb, Modeller Caretaker
vidhya sankar wrote: > i would like to implement *simulated anealing* protocol in *optimize.py > http://optimize.py/ script*.along with default optimization
If by 'optimize.py' you mean the script given at http://salilab.org/modeller/9v2/manual/node250.html then implementing simulated annealing is simple - it's just several calls to md.optimize() at progressively lower temperatures.
If you mean for automodel model optimization, simulated annealing is already done. You can change the SA protocol by tweaking automodel.md_level; see http://salilab.org/modeller/9v2/manual/node46.html
Ben Webb, Modeller Caretaker
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Modeller Caretaker
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vidhya sankar