examples/unres/MD/ff_gab/unres_single.sh

   1 #!/bin/sh
   2 export POT=$1
   3 export PREFIX=$2
   4 #-----------------------------------------------------------------------------
   5 #UNRES_BIN=../../bin/unres_MD_Tc-pgf90-single.exe
   6 UNRES_BIN=../../bin/unres_MD_Tc-g77-single.exe
   7 #-----------------------------------------------------------------------------
   8 DD=../../PARAM
   9 export BONDPAR=$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.1gab_3S_qclass5no310-shan2-sc-16-10-8k
  16 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
  17 export SCPPAR=$DD/scp.parm
  18 export PATTERN=$DD/patterns.cart
  19 #-----------------------------------------------------------------------------
  20 $UNRES_BIN