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