Thanks Ian, but I was using the output from 2a for 2b running. Results are
still different between 2 and 1. More curious is more second question, the
region with identical ADPs still ended up with identical ADPs (although
different from before running) after 1, and that's why I also tried 2.
Hailiiang
> 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
>>
>
>
