Dear Hailiang,
I regularly separate TLS refinement from restraint refinement to spead things
up when I try to optimise the restraint weights. Using Refmac 5.6, I do the
following:
- Do TLS Refinement in refmac
- Use TLSanl to change the total B-factors to residual B-factors.
- Load the output TLS file from the first Refmac run as static TLS tensors and
do restrained refinement. Use ISOtropic B-factors!
See if this works for you. Keep in mind that there still may be small
differences in (free) R-factor.
Cheers,
Robbie
> Date: Mon, 20 Dec 2010 14:44:34 +0000
> From: ianj...@gmail.com
> Subject: Re: [ccp4bb] REFMAC 5.2.0019 question
> To: CCP4BB@JISCMAIL.AC.UK
>
> PS one other thought: in your run 2b you are not reading in (as TLSIN)
> the TLSOUT file produced by run 2a. So run 2b is not starting from
> the same point that it would have done as in run 1.
>
> I.
>
> On Sun, Dec 19, 2010 at 11:58 PM, Hailiang Zhang <zhan...@umbc.edu> wrote:
> > Hi,
> >
> > I am using REFMAC 5.2.0019 to run the following script:
> > ***************
> > refmac5 hklin a xyzin b <<eof
> > REFI TLSC ${CTLS}
> > REFI BREF OVERall
> > NCYC ${CC}
> > **************
> >
> > I thought this script will do CTLS cycles of TLS refinement followed by CC
> > cycles of verall B and geometry refinement. Then I did the following 2
> > tests:
> > ************
> > (1). CTLS=a, CC=b
> > (2). CTLS=a, CC=0; followed by: CTLS=0, CC=b
> > ***********
> > The results are just very different from (1) and (2), and I am not sure why.
> >
> > By the way, my system has a small region with identical ADPs. After doing
> > (2), the ADPs at this region becomes different; however, after doing (1),
> > these ADPs are still identical, although different from the original ADPs.
> >
> > Thanks for any clarifications!
> >
> > Best Regards, Hailiang
> >
