conjugate gradients or molecular dynamics optimizations with automodel.make()
Hi everyone,
I have a question regarding the usage of automodel.make() for modelling a protein structure from known structures. Does this function include optimization methods e.g. conjugate gradients or molecular dynamics so that it will output a structure close to the native state (lowest-energy state), or do I have to call conjugate_gradients() or molecular_dynamics() explicitly after automodel.make() to do an energy minimization?
Thanks in advance.
On 7/14/14, 8:39 PM, Li SUN wrote: > I have a question regarding the usage of automodel.make() for modelling > a protein structure from known structures. Does this function include > optimization methods e.g. conjugate gradients or molecular dynamics so > that it will output a structure close to the native state (lowest-energy > state)
Yes, of course. See http://salilab.org/modeller/9.13/manual/node485.html
Ben Webb, Modeller Caretaker
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Li SUN
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Modeller Caretaker