Merge branch 'devel' into feature-ga

[unres.git] / examples / unres / MINIM / unres_single.sh

diff --git a/examples/unres/MINIM/unres_single.sh b/examples/unres/MINIM/unres_single.sh
new file mode 100755 (executable)
index 0000000..b271de8
--- /dev/null
+++ b/examples/unres/MINIM/unres_single.sh
@@ -0,0 +1,24 @@
+#!/bin/sh
+export POT=$1
+export PREFIX=$2
+#-----------------------------------------------------------------------------
+UNRES_ROOT=/users/adam/unres
+#-----------------------------------------------------------------------------
+UNRES_BIN=${UNRES_ROOT}/bin/unres/MINIM/unres_Tc_procor_new_em64_min_sumsl_old.exe
+#UNRES_BIN=${UNRES_ROOT}/bin/unres/CSA/unres_csa_ifort_single-1.2.7p1.exe
+#UNRES_BIN=${UNRES_ROOT}/bin/unres/MD/unres_ifort_single_GAB.exe
+#-----------------------------------------------------------------------------
+DD=${UNRES_ROOT}/PARAM
+export BONDPAR=$DD/bond.parm
+export THETPAR=$DD/thetaml.5parm
+export ROTPAR=$DD/scgauss.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+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