bin/unres/MD/unres_single_GAB.sh

   1 #!/bin/sh
   2 UNRES_ROOT = /users/adam/unres/
   3 export POT=$1
   4 export PREFIX=$2
   5 #-----------------------------------------------------------------------------
   6 UNRES_BIN=unres_gfortran_single_GAB.exe
   7 #-----------------------------------------------------------------------------
   8 DD=$UNRES_ROOT/PARAM
   9 export BONDPAR=$DD/bond.parm
  10 export THETPAR=$DD/thetaml.5parm
  11 export ROTPAR=$DD/scgauss.parm
  12 export TORPAR=$DD/torsion_631Gdp.parm
  13 export TORDPAR=$DD/torsion_double_631Gdp.parm
  14 export ELEPAR=$DD/electr_631Gdp.parm
  15 export SIDEPAR=$DD/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc
  16 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
  17 export SCCORPAR=$DD/rotcorr_AM1.parm
  18 export SCPPAR=$DD/scp.parm
  19 export PATTERN=$DD/patterns.cart
  20 #-----------------------------------------------------------------------------
  21 $UNRES_BIN