examples/unres/MINIM/unres_single.sh

   1 #!/bin/sh
   2 export POT=$1
   3 export PREFIX=$2
   4 #-----------------------------------------------------------------------------
   5 UNRES_ROOT=/users/adam/unres
   6 #-----------------------------------------------------------------------------
   7 UNRES_BIN=${UNRES_ROOT}/bin/unres/MINIM/unres_Tc_procor_new_em64_min_sumsl_old.exe
   8 #UNRES_BIN=${UNRES_ROOT}/bin/unres/CSA/unres_csa_ifort_single-1.2.7p1.exe
   9 #UNRES_BIN=${UNRES_ROOT}/bin/unres/MD/unres_ifort_single_GAB.exe
  10 #-----------------------------------------------------------------------------
  11 DD=${UNRES_ROOT}/PARAM
  12 export BONDPAR=$DD/bond.parm
  13 export THETPAR=$DD/thetaml.5parm
  14 export ROTPAR=$DD/scgauss.parm
  15 export TORPAR=$DD/torsion_631Gdp.parm
  16 export TORDPAR=$DD/torsion_double_631Gdp.parm
  17 export ELEPAR=$DD/electr_631Gdp.parm
  18 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
  19 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
  20 export SCPPAR=$DD/scp.parm
  21 export SCCORPAR=$DD/rotcorr_AM1.parm
  22 export PATTERN=$DD/patterns.cart
  23 #-----------------------------------------------------------------------------
  24 $UNRES_BIN