X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FREMD%2Fwith_constrains%2FBerendsen%2Fff_1l2y%2Funres.csh;fp=examples%2Funres%2FREMD%2Fwith_constrains%2FBerendsen%2Fff_1l2y%2Funres.csh;h=c8394f945d8e4968c930706b79f5b22669eac5e1;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30

diff --git a/examples/unres/REMD/with_constrains/Berendsen/ff_1l2y/unres.csh b/examples/unres/REMD/with_constrains/Berendsen/ff_1l2y/unres.csh
new file mode 100755
index 0000000..c8394f9
--- /dev/null
+++ b/examples/unres/REMD/with_constrains/Berendsen/ff_1l2y/unres.csh
@@ -0,0 +1,31 @@
+#!/bin/csh
+setenv FGPROCS 1
+setenv POT GB
+setenv PREFIX 1L2Y_REMD
+setenv OUT1FILE YES
+#-----------------------------------------------------------------------------
+#setenv UNRES_BIN /users/czarek/UNRES/export_v3/bin/unres_120111_mpich1_newparm.exe
+#setenv UNRES_BIN /users/pk376/unres3/master/bin/unres/MD/unres_MD_Tc-pgf90.exe
+#setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
+setenv UNRES_BIN /users/pk376/unres-git/unres/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
+#-----------------------------------------------------------------------------
+#setenv DD /users/czarek/UNRES/export_v3/PARAM
+#setenv DD /users/aks255/newUNRES/unres/PARAM
+setenv DD /users/pk376/unres-git/unres/PARAM
+setenv BONDPAR $DD/bond_AM1.parm
+setenv THETPAR $DD/theta_abinitio.parm
+setenv THETPARPDB $DD/thetaml.5parm
+setenv ROTPARPDB $DD/scgauss.parm
+setenv ROTPAR $DD/rotamers_AM1_aura.10022007.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 FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3
+#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 $*