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 <[log in to unmask]> 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
>
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