I have some problems running warpNtrace:
the program crashes after the first cycle of auto-building giving the
error message during refmac in the log-file "warpNtrace_refine.last":
PROTOUT:1245 O 383OW0X O 383
OW0 X
ATOM 1285OW0 WAT X 380 32.3130 8.9750 17.0580
1.00 2.00
ATNAMCHK OW0
===> Error: Serious problem on input - coordinates corrupted****
Inspecting the coordinate-files in the warpNtrace folder shows that some waters are double named but with different coordinates (file arp_11.brk):
ATOM 1432 OW0 WAT X 550
30.295 14.528 79.869 1.00 2.00 8
ATOM 706 OW0 WAT X 550
7.214 25.754 80.270 1.00 15.00 8
the same with WAT X 380 and others.
Where might this problem come from?
Thanks very much for any help!
Barbara
The warp.par file looks like:
set datafile = data.mtz
set fp = F_NAT
set sigfp = SIGF_NAT
set protsize = 12936
set wilsonb = 32
set fbest = F_PEAK
set phibest = PHIDM6e
set fom = FOMDM6e
set restrcyc = 100
set restrref = 10
set cgr = 6
set wmat = 0.3
set wgrad = 1.0
set models = 1
set procs = 1
set machine1 = BC
set machine2 = DUMMY
set machine3 = DUMMY
set machine4 = DUMMY
set machine5 = DUMMY
set machine6 = DUMMY
set rc1 = 15
set rc2 = 0
set rc3 = 0
set sym = 4
set cell = ' 74.392 94.084 114.746 90.000 104.620 90.000
'
set xyzlim = ' 0 1 0 0.5 0 1 '
set refmax = MLKF
set refmeth = CDIR
set freer = N
set freerml = N
set damp = ' 0.3 0.3 '
set rrcyc = 4
set bulkls = 'SBULk -0.75 BBULk 150'
set bulkml = 'SBULk -0.25 BBULk 80'
set fixbulk = '\#'
set scale = BULK
set scanis = Y
set eresol =
set phaseres = N
set phasblur = 0.5
set resol = ' 20 2.088 '
-- ______________________________________________________________________ Barbara Beuth Phone +49-221-4706452 Universitaet zu Koeln FAX +49-221-4705092 Institut fuer Biochemie Zuelpicher Str. 47 50674 Koeln E-Mail: barbara.beuth@uni-koeln.de Germany ______________________________________________________________________
Dear all,
- To: arp-users@lists.embl-hamburg.de
- Subject: warpNtrace crash
- From: barbara.beuth@uni-koeln.de
- Date: Wed, 06 Dec 2000 11:02:28 +0100
I have some problems running warpNtrace:
the program crashes after the first cycle of auto-building giving the error message during refmac in the log-file "warpNtrace_refine.last":PROTOUT:1245 O 383OW0X O 383 OW0 X
ATOM 1285OW0 WAT X 380 32.3130 8.9750 17.0580 1.00 2.00
ATNAMCHK OW0
===> Error: Serious problem on input - coordinates corrupted****Inspecting the coordinate-files in the warpNtrace folder shows that some waters are double declared but with different coordinates (file arp_11.brk):
ATOM 1432 OW0 WAT X 550 30.295 14.528 79.869 1.00 2.00 8
ATOM 706 OW0 WAT X 550 7.214 25.754 80.270 1.00 15.00 8the same with WAT X 380 and others.
Where might this problem come from?
The warp.par file looks like:
set datafile =
set fp = F_NAT
set sigfp = SIGF_NAT
set protsize = 12936
set wilsonb = 32
set fbest = F_PEAK
set phibest = PHIDM6e
set fom = FOMDM6e
set restrcyc = 100
set restrref = 10
set cgr = 6
set wmat = 0.3
set wgrad = 1.0
set models = 1
set procs = 1
set machine1 = BCoct02
set machine2 = DUMMY
set machine3 = DUMMY
set machine4 = DUMMY
set machine5 = DUMMY
set machine6 = DUMMY
set rc1 = 15
set rc2 = 0
set rc3 = 0
set sym = 4
set cell = ' 74.392 94.084 114.746 90.000 104.620 90.000 '
set xyzlim = ' 0 1 0 0.5 0 1 '
set refmax = MLKF
set refmeth = CDIR
set freer = N
set freerml = N
set damp = ' 0.3 0.3 '
set rrcyc = 4
set bulkls = 'SBULk -0.75 BBULk 150'
set bulkml = 'SBULk -0.25 BBULk 80'
set fixbulk = '\#'
set scale = BULK
set scanis = Y
set eresol =
set phaseres = N
set phasblur = 0.5
set resol = ' 20 2.088 'Thanks very much for any help!
Barbara
-- ______________________________________________________________________ Barbara Beuth Phone +49-221-4706452 Universitaet zu Koeln FAX +49-221-4705092 Institut fuer Biochemie Zuelpicher Str. 47 50674 Koeln E-Mail: barbara.beuth@uni-koeln.de Germany ______________________________________________________________________