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6/11/2012 by Adam
[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
..
4d31ae5
100755
(executable)
--- a/
examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+++ b/
examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
@@
-4,13
+4,14
@@
setenv POT GB
setenv PREFIX 1L2Y_MREMD
setenv OUT1FILE NO
#-----------------------------------------------------------------------------
setenv PREFIX 1L2Y_MREMD
setenv OUT1FILE NO
#-----------------------------------------------------------------------------
-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 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 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
setenv TORPAR $DD/torsion_631Gdp.parm
setenv TORDPAR $DD/torsion_double_631Gdp.parm
setenv ELEPAR $DD/electr_631Gdp.parm