Merge branch 'devel' into feature-ga

[unres.git] / examples / unres / MD / ff_1l2y_1le1 / MREMD / unres.csh

diff --git a/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh b/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
index b6c0c27..7176975 100755 (executable)
--- a/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+++ b/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
@@ -2,15 +2,16 @@
 setenv FGPROCS 1
 setenv POT GB
 setenv PREFIX 1L2Y_MREMD
-setenv OUT1FILE NO
+setenv OUT1FILE YES
 #-----------------------------------------------------------------------------
-setenv UNRES_BIN ../../../bin/unres_Tc_procor_new_em64_nh_hremd_92110.exe
+setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
 #-----------------------------------------------------------------------------
-setenv DD ../../../PARAM
+setenv DD /users/adam/unres/PARAM
 setenv BONDPAR $DD/bond_AM1.parm
 setenv THETPAR $DD/theta_abinitio.parm
-setenv ROTPARPDB $DD/scgauss.parm
+setenv THETPARPDB $DD/thetaml.5parm
 setenv ROTPAR $DD/rotamers_AM1_aura.10022007.parm
+setenv ROTPARPDB $DD/scgauss.parm
 setenv TORPAR $DD/torsion_631Gdp.parm
 setenv TORDPAR $DD/torsion_double_631Gdp.parm
 setenv ELEPAR $DD/electr_631Gdp.parm