examples/unres/MD/ff_gab/unres_single.sh

   1 #!/bin/sh
   2 export POT=$1
   3 export PREFIX=$2
   4 #-----------------------------------------------------------------------------
   5 UNRES_BIN=../../../../bin/unres/MD/unres_ifort_single_GAB.exe
   6 #-----------------------------------------------------------------------------
   7 DD=../../../../PARAM
   8 export BONDPAR=$DD/bond.parm
   9 export THETPAR=$DD/thetaml.5parm
  10 export ROTPAR=$DD/scgauss.parm
  11 export TORPAR=$DD/torsion_631Gdp.parm
  12 export TORDPAR=$DD/torsion_double_631Gdp.parm
  13 export ELEPAR=$DD/electr_631Gdp.parm
  14 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
  15 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
  16 export SCPPAR=$DD/scp.parm
  17 export SCCORPAR=$DD/rotcorr_AM1.parm
  18 export PATTERN=$DD/patterns.cart
  19 #-----------------------------------------------------------------------------
  20 $UNRES_BIN