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Hi Madhavi The goal of maximum likelihood refinement is, not surprisingly, to maximise the likelihood. It's not called 'minimum Rfree refinement' for good reason, namely that minimisation of Rfree is not the goal! If you terminate the refinement before convergence at the maximum of the likelihood then clearly you won't have attained the desired goal. Rfree is only a meaningful statistic at convergence, it has no meaning at intermediate stages of refinement (e.g. it's useless as an indicator of convergence), and in my view only the final value should be printed (and the same goes for Rwork!). Cheers -- Ian > -----Original Message----- > From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] On > Behalf Of Nalam, Madhavi > Sent: Thursday, October 05, 2006 2:50 PM > To: ccp4bb@dl.ac.uk > Subject: [ccp4bb]: Refmac5 > > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.ccp4.ac.uk *** > > > Hello, > I am using TLS refinement followed by restrained refinement. > Is there a > minimum number of the restrained refinement cycles to be run after the > TLS refinement? In other words, I run 5 cycles of TLS refinement and > then 2 cycles of restrained refinement (From the 3rd cycle, the Rfree > starts going up). Is it correct if I stop the refinement after two > cycles of restrained refinement? > Thanks in advance, > Madhavi > > > > > Disclaimer This communication is confidential and may contain privileged information intended solely for the named addressee(s). It may not be used or disclosed except for the purpose for which it has been sent. If you are not the intended recipient you must not review, use, disclose, copy, distribute or take any action in reliance upon it. If you have received this communication in error, please notify Astex Therapeutics Ltd by emailing [EMAIL PROTECTED] and destroy all copies of the message and any attached documents. Astex Therapeutics Ltd monitors, controls and protects all its messaging traffic in compliance with its corporate email policy. The Company accepts no liability or responsibility for any onward transmission or use of emails and attachments having left the Astex Therapeutics domain. Unless expressly stated, opinions in this message are those of the individual sender and not of Astex Therapeutics Ltd. The recipient should check this email and any attachments for the presence of computer viruses. Astex Therapeutics Ltd accepts no liability for damage caused by any virus transmitted by this email. E-mail is susceptible to data corruption, interception, unauthorized amendment, and tampering, Astex Therapeutics Ltd only send and receive e-mails on the basis that the Company is not liable for any such alteration or any consequences thereof.
