X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=bin%2Funres%2FMD%2Funres_GAB.csh;fp=bin%2Funres%2FMD%2Funres_GAB.csh;h=233087739cda4a913479d11405ea02aab4562ef9;hb=0a11a2c4ccee14ed99ae44f2565b270ba8d4bbb6;hp=0000000000000000000000000000000000000000;hpb=5eb407964903815242c59de10960f42761139e10;p=unres.git

diff --git a/bin/unres/MD/unres_GAB.csh b/bin/unres/MD/unres_GAB.csh
new file mode 100755
index 0000000..2330877
--- /dev/null
+++ b/bin/unres/MD/unres_GAB.csh
@@ -0,0 +1,24 @@
+#!/bin/csh -f
+setenv FGPROCS 4
+setenv POT GB
+setenv PREFIX 1DKZ-ber-MREMD
+setenv OUT1FILE NO
+#-----------------------------------------------------------------------------
+setenv UNRES_BIN unres_ifort_MPICH_GAB.exe
+#-----------------------------------------------------------------------------
+setenv UNRES_ROOT = /users/adam/unres/
+setenv DD $UNRES_ROOT/PARAM
+setenv BONDPAR $DD/bond.parm
+setenv THETPAR $DD/thetaml.5parm
+setenv ROTPAR $DD/scgauss.parm
+setenv TORPAR $DD/torsion_631Gdp.parm
+setenv TORDPAR $DD/torsion_double_631Gdp.parm
+setenv ELEPAR $DD/electr_631Gdp.parm
+setenv SIDEPAR $DD/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc
+setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3
+setenv SCCORPAR $DD/rotcorr_AM1.parm
+setenv SCPPAR$DD/scp.parm
+setenv PATTERN $DD/patterns.cart
+#-----------------------------------------------------------------------------
+
+$UNRES_BIN $*