0576f874e39aea8bbeceb901d1c110554195ceb7
[unres.git] / examples / unres / MD / ff_gab / unres_single.sh
1 #!/bin/sh
2 export POT=$1
3 export PREFIX=$2
4 #-----------------------------------------------------------------------------
5 UNRES_BIN=../../../../bin/unres/MD/unres_ifort_single_GAB.exe
6 #-----------------------------------------------------------------------------
7 DD=../../../../PARAM
8 export BONDPAR=$DD/bond.parm
9 export THETPAR=$DD/thetaml.5parm
10 export ROTPAR=$DD/scgauss.parm
11 export TORPAR=$DD/torsion_631Gdp.parm
12 export TORDPAR=$DD/torsion_double_631Gdp.parm
13 export ELEPAR=$DD/electr_631Gdp.parm
14 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
15 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
16 export SCPPAR=$DD/scp.parm
17 export SCCORPAR=$DD/rotcorr_AM1.parm
18 export PATTERN=$DD/patterns.cart
19 #-----------------------------------------------------------------------------
20 $UNRES_BIN