5 #-----------------------------------------------------------------------------
6 #ORG: setenv UNRES_BIN /users2/czarek/UNRES/run/ADAM/unres-mult-symetr_KCC_ifort_MPICH-NEWCORR-SAXS-NMRAMB-Bfac.exe
7 setenv UNRES_BIN /users2/adam/bin/unres-ms_ifort_MPICH_SC-HCD5_nmr.exe
8 #-----------------------------------------------------------------------------
9 #ORG: setenv DD /users2/czarek/unres/PARAM
10 setenv DD /users2/adam/unres/PARAM
11 setenv BONDPAR $DD/bond_AM1_ext_dum.parm
12 #setenv THETPAR $DD/pot_theta_G631_DIL_ext.parm
13 setenv THETPAR $DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
14 setenv THETPARPDB $DD/thetaml_ext.5parm
15 setenv ROTPARPDB $DD/scgauss_ext.parm
16 setenv ROTPAR $DD/rotamers_AM1_aura_ext.10022007.parm
17 #setenv TORPAR $DD/pot_tor_G631_DIL_ext.parm
18 setenv TORPAR $DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
19 setenv TORDPAR $DD/pot_tord_G631_DIL_ext.parm
20 setenv ELEPAR $DD/electr_631Gdp_ext.parm
21 setenv SIDEPAR $DD/scinter_GB_ext_lip.parm
22 setenv FOURIER $DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
23 setenv SCCORPAR $DD/sccor_am1_pawel_ext.dat
24 setenv SCPPAR $DD/scp_ext.parm
25 setenv PATTERN $DD/patterns.cart
26 setenv LIPTRANPAR $DD/Lip_tran_initial_ext.parm
27 setenv NMRPAR ${DD}/nmr.parm
28 #-----------------------------------------------------------------------------
31 setenv MPIRUN "/users2/local/mpich2-1.4.1p1_intel/bin/mpirun "
32 set NPROCS=`cat $PBS_NODEFILE | wc -l`
39 $MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS $UNRES_BIN
41 if ( `grep -c pdbref file.inp` ) then
42 awk '{if ( NF == 14 ) print}' file_GB000.stat > md.stat
44 awk '{if ( NF == 10 ) print}' file_GB000.stat > md.stat
47 ../files/matplotlib_fit_hist.py $dimen3
50 if ( -f "file_MD000.pdb" ) then
52 /users2/local/pymol_1.6/pymol -c ../files/movie.pml
53 ffmpeg2theora tmp/aa%4d.png -o md.ogv
54 if ( `grep -c pdbstart file.inp` ) then
55 /users2/local/pymol_1.6/pymol -c ../files/overlap.pml
56 ../files/fluct_plot.py intra_fit.pdb > fluctuations.txt
57 /users2/local/pymol_1.6/pymol -c -r ../files/fluct.py
62 /users2/czarek/UNRES/git3_tmp/build/bin/xdrf2pdb-mult one file.seq file_MD000.cx
64 /users2/local/pymol_1.6/pymol -c ../files/movie.pml
65 ffmpeg2theora tmp/aa%4d.png -o md.ogv
66 if ( `grep -c pdbstart file.inp` ) then
67 /users2/local/pymol_1.6/pymol -c ../files/overlap.pml
68 ../files/fluct_plot.py intra_fit.pdb > fluctuations.txt
69 /users2/local/pymol_1.6/pymol -c -r ../files/fluct.py
72 rm -rf tmp file_MD000.pdb