X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=bin%2Funres%2FMD%2Funres_single_GAB.sh;fp=bin%2Funres%2FMD%2Funres_single_GAB.sh;h=5ff6ed468ccb41bb010555738f29ccf38358d53e;hb=0a11a2c4ccee14ed99ae44f2565b270ba8d4bbb6;hp=0000000000000000000000000000000000000000;hpb=5eb407964903815242c59de10960f42761139e10;p=unres.git

diff --git a/bin/unres/MD/unres_single_GAB.sh b/bin/unres/MD/unres_single_GAB.sh
new file mode 100755
index 0000000..5ff6ed4
--- /dev/null
+++ b/bin/unres/MD/unres_single_GAB.sh
@@ -0,0 +1,21 @@
+#!/bin/sh
+UNRES_ROOT = /users/adam/unres/
+export POT=$1
+export PREFIX=$2
+#-----------------------------------------------------------------------------
+UNRES_BIN=unres_gfortran_single_GAB.exe
+#-----------------------------------------------------------------------------
+DD=$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=$DD/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+export SCCORPAR=$DD/rotcorr_AM1.parm
+export SCPPAR=$DD/scp.parm
+export PATTERN=$DD/patterns.cart
+#-----------------------------------------------------------------------------
+$UNRES_BIN