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Hi, I have a question after readng this.<br><br>What command should I use to do Cartesian or torsion-angle simulated annealing?<br><br>Where should I change if I want to run .eff?<br> }<br> simulated_annealing {<br> start_temperature = 5000<br> final_temperature = 300<br> cool_rate = 100<br> number_of_steps = 25<br> time_step = 0.0005<br> n_print = 100<br> update_grads_shift = 0.3<br> refine_sites = True<br> refine_adp = False<br> max_number_of_iterations = 25<br> mode = every_macro_cycle *second_and_before_last once first<br> verbose = -1<br><br><br>Thanks for the answer.<br><br><br>PC<br><br><br><br><br>> From: rwgk@cci.lbl.gov<br>> Date: Tue, 8 Dec 2009 12:34:09 -0800<br>> To: phenixbb@phenix-online.org<br>> Subject: Re: [phenixbb] refin!
ement<br>> <br>> > I do have very low resolution data (around 4 ang), what are<br>> > the efficient way of doing refinement, either rigid body alone or<br>> > rigidbody and tls or individual with group_adp. I did both, but not<br>> > much significant changes in Rfree stays around 48/50%.<br>> <br>> You could also try Cartesian or torsion-angle simulated annealing.<br>> I'd try both. In my experience Cartesian SA often works better even<br>> at low resolution.<br>> If you get errors running torsion-angle annealing, please try<br>> the latest nightly build (dev-249) since I've fixed several<br>> problems since the 1.5-2 release.<br>> <br>> > Also I do have other questions<br>> > <br>> > 1. While doing rigid body refinement, phenix complaint about the<br>> > special position and could not perform rigid body refinement,<br>> > whereas individual site refinement is working fine. I do have to<br>&!
gt; > delete the atom in special position for rigid body refinement
?<br>> <br>> You could use<br>> sites.rigid_body = ...<br>> to select the bodies you want to refine. The rest (including your<br>> atom on the special position) will not move.<br>> <br>> Ralf<br>> _______________________________________________<br>> phenixbb mailing list<br>> phenixbb@phenix-online.org<br>> http://phenix-online.org/mailman/listinfo/phenixbb<br>                                            <br /><hr />Keep your friends updated�X <a href='http://www.microsoft.com/middleeast/windows/windowslive/see-it-in-action/social-network-basics.aspx?ocid=PID23461::T:WLMTAGL:ON:WL:en-xm:SI_SB_5:092010' target='_new'>even when you��re not signed in.</a></body>
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