Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1
[unres.git] / 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