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
