[gmx-users] Simulated annealing

Justin A. Lemkul jalemkul at vt.edu
Fri Feb 27 01:47:02 CET 2009

jayant james wrote:
> Hi!
> I have a question with regard to a system that I am attempting to model.
> The N-terminal of chain of the protein was not resolved 
> crystallographically but was later solved by NMR.
> Now my plan is to append the NMR structure on to chain A of the protein 
> and perform simulated annealing only for the appended NMR fragment. To 
> help it find it biologically relevent orientation in the system I could 
> also apply distance restraints that I have.
> Is this possible in Gromacs?

All except that actual construction part (modeling the two segments together), yes.


> thanks
> JJ
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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