I think it would be a lot easier to understand what's going on if you
posted your actual scripts.
Cheers
-- Ian
On Mon, Dec 20, 2010 at 6:11 PM, <[log in to unmask]> wrote:
> 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 <[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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