bin/unres/MD/unres_single_E0LL2Y.sh

   1 #!/bin/sh
   2 UNRES_ROOT=/users/adam/unres
   3 export POT=$1
   4 export PREFIX=$2
   5 #-----------------------------------------------------------------------------
   6 UNRES_BIN=unres_gfortran_single_E0LL2Y.exe
   7 #-----------------------------------------------------------------------------
   8 DD=$UNRES_ROOT/PARAM
   9 export BONDPAR=$DD/bond_AM1.parm
  10 export THETPAR=$DD/theta_abinitio.parm
  11 export THETPARPDB=$DD/thetaml.5parm
  12 export ROTPARPDB=$DD/scgauss.parm
  13 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
  14 export TORPAR=$DD/torsion_631Gdp.parm
  15 export TORDPAR=$DD/torsion_double_631Gdp.parm
  16 export ELEPAR=$DD/electr_631Gdp.parm
  17 export SIDEPAR=$DD/scinter_${POT}.parm
  18 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
  19 export SCCORPAR=$DD/rotcorr_AM1.parm
  20 export SCPPAR=$DD/scp.parm
  21 export PATTERN=$DD/patterns.cart
  22 #-----------------------------------------------------------------------------
  23 $UNRES_BIN