New examples based on current version of UNRES.

[unres.git] / examples / unres / new / MD / Langevin / ff_gab / unres.csh

diff --git a/examples/unres/new/MD/Langevin/ff_gab/unres.csh b/examples/unres/new/MD/Langevin/ff_gab/unres.csh
index 568cf99..2652ea2 100755 (executable)
--- a/examples/unres/new/MD/Langevin/ff_gab/unres.csh
+++ b/examples/unres/new/MD/Langevin/ff_gab/unres.csh
@@ -1,25 +1,24 @@
-#!/bin/csh
+#!/bin/csh -f
 setenv FGPROCS 1
 setenv POT GB
-setenv PREFIX  1L2Y_MD
+setenv PREFIX 1L2Y_MD
 setenv OUT1FILE YES
 #-----------------------------------------------------------------------------
-setenv UNRES_BIN /users/czarek/UNRES/export_v3/bin/unres_120111_mpich1_oldparm.exe
+#setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe
+setenv UNRES_BIN /users/pk376/unres-git/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe
 #-----------------------------------------------------------------------------
-setenv DD /users/czarek/UNRES/export_v3/PARAM
+setenv DD /users/pk376/unres-git/unres/PARAM
 setenv BONDPAR $DD/bond.parm
 setenv THETPAR $DD/thetaml.5parm
-setenv THETPARPDB $DD/thetaml.5parm
-setenv ROTPARPDB $DD/scgauss.parm
 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 $DD/scinter_${POT}.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 SCCORPAR $DD/rotcorr_AM1.parm
+setenv SCCORPAR $DD/sccor_pdb_shelly.dat
 setenv SCPPAR $DD/scp.parm
 setenv PATTERN $DD/patterns.cart
-setenv PRINT_PARM NO
 #-----------------------------------------------------------------------------
 $UNRES_BIN $*