I would try it with the latest version (5.6.x) in case there's a bug.
That's a very old version you're still using!
-- Ian
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
>
