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, <[email protected]> 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 <[email protected]> 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 >>> >> >> > > >
