New microcanonical examples.

[unres.git] / examples / unres / new / microcanonical / VTS / ff_gab / unres.csh

diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/unres.csh b/examples/unres/new/microcanonical/VTS/ff_gab/unres.csh
index f8c2a4a..68f562a 100755 (executable)
--- a/examples/unres/new/microcanonical/VTS/ff_gab/unres.csh
+++ b/examples/unres/new/microcanonical/VTS/ff_gab/unres.csh
@@ -6,8 +6,7 @@ setenv OUT1FILE YES
 #-----------------------------------------------------------------------------
 setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe
 #-----------------------------------------------------------------------------
-setenv UNRES_ROOT /users/adam/unres/
-setenv DD $UNRES_ROOT/PARAM
+setenv DD /users/aks255/newUNRES/unres/PARAM
 setenv BONDPAR $DD/bond.parm
 setenv THETPAR $DD/thetaml.5parm
 setenv ROTPAR $DD/scgauss.parm
@@ -16,7 +15,8 @@ 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 SCCORPAR $DD/rotcorr_AM1.parm
+setenv SCCORPAR $DD/sccor_pdb_shelly.dat
 setenv SCPPAR $DD/scp.parm
 setenv PATTERN $DD/patterns.cart
 #-----------------------------------------------------------------------------