SPL problem
Hi everyone:
Is there anyone has written SPL for sybyl's DIANA block
so that it can treat with sets of *.upl and *.lol file
automaticlly?I have 200 pairs of *.upl file and *.lol file
to treat, but my spl donot work,can anyone read code I list
below and give me some advice?
SET CGQ_TIMEOUT 0
DIANA READ SEQUENCE hu.seq m1
modify molecule name m1 "hu"
for j in %range(1 45)
if %lt($j 10)
setvar lolfile %cat("hupat0" $j ".lol")
setvar uplfile %cat("hupat0" $j ".upl")
setvar jobname %cat("Hb0" $j)
setvar pdbname %cat("Hb0" $j ".pdb")
endif
if %gteq($j 10)
setvar lolfile %cat("hupat" $j ".lol")
setvar uplfile %cat("hupat" $j ".upl")
setvar jobname %cat("Hb" $j)
setvar pdbname %cat("Hb0" $j ".pdb")
endif
DIANA SUBMIT UPPER_DISTANCE_LIMITS $uplfile \
LOWER_DISTANCE_LIMITS $lolfile \
COORDINATE_OUTPUT_FILES $pdbname \
NUM_STRUCTS 2 255555 \
MINIMIZATION_PARAMS * 8.0 0.0 4000 800 1000 YES \
JOBNAME $jobname \
DONE
endfor
sincerely yours
LVTUN
Dept.Biosci&Biotech
Tsinghua University
Beijing,10084
P.R.China
LVTUN |-at-| 263.NET