STARTUP COMMAND:
time /schrodinger/macromodel-v91106/bin/IRIX-mips4/ligprep.sh -nt -ac -btc -1 -i 0 -r 1 -isd input.sdf -omae ligand3D.mae
MMSHARE_EXEC: /schrodinger/mmshare-v15107/bin/IRIX-mips4
STARTUP SCRIPT:
/schrodinger/macromodel-v91106/bin/IRIX-mips4/ligprep_startup
SCHRODINGER: /schrodinger
 
LIGPREP_VERSION 20106
LigPrep. Copyright (c) 2005 Schrodinger, LLC.
 
JobID:  hyperion-0-438e5d53
--------------------------------
 
Running  ligprep
  input file: input.sdf
  output file: ligand3D.mae
  # of input structures: 1
Options: 
   -nt -ac -btc -1 -i 0 -r 1 -isd input.sdf -omae ligand3D.mae
--------------------------------
 
ligprep  running: sdconvert
sdconvert   -all -st -isd  input.sdf -omae  ligand3D_sdout.mae
sdconvert # of output structures: 1
--------------------------------
 
ligprep  running: applyhtreat
applyhtreat ligand3D_sdout.mae ligand3D_htout.mae All-atom with No-Lp all 1 
applyhtreat # of output structures: 1
--------------------------------
 
ligprep  running: desalter
desalter ligand3D_htout.mae ligand3D_dsout.mae
desalter # of output structures: 1
--------------------------------
 
ligprep  running: stereoizer
stereoizer -n  32 -a ligand3D_dsout.mae ligand3D_stout.mae
stereoizer # of output structures: 1
--------------------------------
 
ligprep  running: ring_conf
ring_conf  -l  3  -n  1 ligand3D_stout.mae ligand3D_rcout.mae
ring_conf # of output structures: 1
--------------------------------
 
ligprep  running: premin
premin -lic ligprep -m filter -f  14  -s  ligand3D_prout.mae  -u  ligand3D_prout_bad.mae ligand3D_rcout.mae
OK structures in:           ligand3D_prout.mae
problematic structures in:  ligand3D_prout_bad.mae
premin # of output structures: 1
premin # of problematic structures: 0
--------------------------------
 
ligprep  running: bmin
/schrodinger/bmin -NO_REDIRECT  ligand3D_bmrun  >& ligand3D_bm.log
input file:  ligand3D_prout.mae
output file:  ligand3D_bmout.mae
bmin # of output structures: 1
--------------------------------
ligprep  complete
 # of structures in output file ( ligand3D.mae ): 1
--------------------------------

real	0m16.80s
user	0m12.26s
sys	0m2.65s