5/29/2012 by Adam

[unres.git] / examples / unres / MD / ff_gab / unres_single.sh

diff --git a/examples/unres/MD/ff_gab/unres_single.sh b/examples/unres/MD/ff_gab/unres_single.sh
index 49c2cc2..0576f87 100755 (executable)
--- a/examples/unres/MD/ff_gab/unres_single.sh
+++ b/examples/unres/MD/ff_gab/unres_single.sh
@@ -2,9 +2,9 @@
 export POT=$1
 export PREFIX=$2
 #-----------------------------------------------------------------------------
-UNRES_BIN=../../../../bin/unres/MD/unres_gfortran_single.exe
+UNRES_BIN=../../../../bin/unres/MD/unres_ifort_single_GAB.exe
 #-----------------------------------------------------------------------------
-DD=../../PARAM
+DD=../../../../PARAM
 export BONDPAR=$DD/bond.parm
 export THETPAR=$DD/thetaml.5parm
 export ROTPAR=$DD/scgauss.parm
@@ -14,6 +14,7 @@ export ELEPAR=$DD/electr_631Gdp.parm
 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 export SCPPAR=$DD/scp.parm
+export SCCORPAR=$DD/rotcorr_AM1.parm
 export PATTERN=$DD/patterns.cart
 #-----------------------------------------------------------------------------
 $UNRES_BIN