Hi Pavel, I thought one of the main advantages for using the TLSmd server was that it provided the crystallographer with suggestions for the TLS staring groups (as well as the TLS values for these groups) avoiding the need to make somewhat arbitrary choices about the TLS group boundaries. If phenix then refines the TLS values for the groups picked with help pf the TLSmd server analysis which is this less good that starting TLS refinement in phenix without input from the MD server? -----Original Message----- From: Pavel Afonine [mailto:[email protected]] Sent: Sun 2/24/2008 12:44 PM To: PHENIX user mailing list Subject: Re: [phenixbb] input initial TLS parameters Hi Jorge,
I tried to find a way to input initial TLS parameters for the groups into phenix.
There is absolutely no need to give phenix.refine a start input values for TLS groups: phenix.refine determines them automatically. All you need to provide are the selections for TLS groups.
I know many times this is not advisable, but I wanted to test what comes out from TLSmd server.
This is not advisable, indeed (and not possible to do as well). phenix.refine must do a better job in finding TLS parameters than TLSmd server simply because phenix.refine uses the experimental data + very sophisticated and robust refinement protocol, while the TLSmd server relies on the B-factors in input PDB file (as far as I know, correct me if it's not true). Pavel. _______________________________________________ phenixbb mailing list [email protected] http://www.phenix-online.org/mailman/listinfo/phenixbb