Dear Matt,
have you tried the 'input a user-defined library file' check box under
'refmac parameters' in the gui? Else try the keyword 'extralibrary' when
using the 'auto_solvent.sh' script from the command line. Both options
define a string 'LIB_IN mylib.cif' that is passed on to refmac.
When using the auto_solvent.sh script, please omit the '[' and ']'
characters. Type e.g.: auto_solvent.sh datafile L1.mtz protein L1.pdb fp
F_New sigfp SIGF_New extralibrary refmac5_templ.03957_lib.cif
I hope this will help.
Regards,
Gerrit.
Matthew Chu wrote:
Dear all,
I tried to use ARP/wARP 7.0.1 GUI for solvent building, however it couldn't
recognize my ligand library file (.cif), which works fine in refmac
refinement.
Apparently, the error message is:
===> Error: New ligand has been encountered. Stopping now
Refmac_5.2.0019: New ligand has been encountered. Stopping now
Your coordinate file has a ligand which has either minimum or no description
in the library
A new ligand description has been added to
/tmp/mchu/refmac5_temp1.03957_lib.cif
Even if I use the one refmac created after the error, it still can't
recognize this new cif file...
I also tried to run it from command line, another problem was raised. It
couldn't recognize the FP label in my mtz when I used the keyword [fp F_New]
[sigfp SIGF_New] [freer FreeR_flag]
Error message:
Label FP does not match the content of the datafile
/home/mchu/ARP_wARP/solvent/L1.mtz
Possible mtz labels are: F_New FC FWT DELFWT
Does anyone have any idea why and how I can fix it? Thank you so much in
advance!
Kind regards,
Matt
