Rafal's code for NMR restraints

[django_unres.git] / files / pbs_md_newct-9p.csh

diff --git a/files/pbs_md_newct-9p.csh b/files/pbs_md_newct-9p.csh
old mode 100755 (executable)
new mode 100644 (file)
index 0406bb6..a497a41
--- a/files/pbs_md_newct-9p.csh
+++ b/files/pbs_md_newct-9p.csh
@@ -3,15 +3,19 @@
 #PBS -l nodes=1:ppn=4
 
 #-----------------------------------------------------------------------------
-setenv UNRES_BIN /users2/czarek/UNRES/run/ADAM/unres-mult-symetr_KCC_ifort_MPICH-NEWCORR-SAXS-NMRAMB-Bfac.exe
+#ORG: setenv UNRES_BIN /users2/czarek/UNRES/run/ADAM/unres-mult-symetr_KCC_ifort_MPICH-NEWCORR-SAXS-NMRAMB-Bfac.exe
+setenv UNRES_BIN /users2/adam/bin/unres-ms_ifort_MPICH_SC-HCD5_nmr.exe
 #-----------------------------------------------------------------------------
-setenv DD /users2/czarek/UNRES/PARAM
+#ORG: setenv DD /users2/czarek/unres/PARAM
+setenv DD /users2/adam/unres/PARAM
 setenv BONDPAR $DD/bond_AM1_ext_dum.parm
-setenv THETPAR $DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
+#setenv THETPAR $DD/pot_theta_G631_DIL_ext.parm
+ setenv THETPAR $DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 setenv THETPARPDB $DD/thetaml_ext.5parm
 setenv ROTPARPDB $DD/scgauss_ext.parm
 setenv ROTPAR $DD/rotamers_AM1_aura_ext.10022007.parm
-setenv TORPAR $DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
+#setenv TORPAR $DD/pot_tor_G631_DIL_ext.parm
+ setenv TORPAR $DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 setenv TORDPAR $DD/pot_tord_G631_DIL_ext.parm
 setenv ELEPAR $DD/electr_631Gdp_ext.parm
 setenv SIDEPAR $DD/scinter_GB_ext_lip.parm
@@ -20,6 +24,7 @@ setenv SCCORPAR $DD/sccor_am1_pawel_ext.dat
 setenv SCPPAR $DD/scp_ext.parm
 setenv PATTERN $DD/patterns.cart
 setenv LIPTRANPAR $DD/Lip_tran_initial_ext.parm
+setenv NMRPAR ${DD}/nmr.parm
 #-----------------------------------------------------------------------------
 cd $PBS_O_WORKDIR