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_GAB.sh
1 #!/bin/sh
2 UNRES_ROOT = /users/adam/unres/
3 export POT=$1
4 export PREFIX=$2
5 #-----------------------------------------------------------------------------
6 UNRES_BIN=unres_gfortran_single_GAB.exe
7 #-----------------------------------------------------------------------------
8 DD=$UNRES_ROOT/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=$DD/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc
16 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
17 export SCCORPAR=$DD/rotcorr_AM1.parm
18 export SCPPAR=$DD/scp.parm
19 export PATTERN=$DD/patterns.cart
20 #-----------------------------------------------------------------------------
21 $UNRES_BIN