setenv ROTPARPDB $DD/scgauss_ext.parm
setenv ROTPAR $DD/rotamers_AM1_aura_ext.10022007.parm
setenv TORPAR $DD/tor_opt_iter1_7p_old-ext.parm
-setenv TORDPAR $DD/pot_tord_G631_DIL_ext.parm
+setenv TORDPAR $DD/torsion_double_631Gdp_old_ext.parm
setenv ELEPAR $DD/electr_631Gdp_ext.parm
setenv SIDEPAR $DD/sc_GB_opt_iter1_7p_old-ext_lip.parm
setenv FOURIER $DD/fourier_opt_iter1_7p_old-ext.parm
mkdir tmp
/users2/local/pymol_1.6/pymol -c ../files/movie.pml
ffmpeg2theora tmp/aa%4d.png -o md.ogv
- rm -rf tmp
+ if ( `grep -c pdbstart file.inp` ) then
+ /users2/local/pymol_1.6/pymol -c ../files/overlap.pml
+ ../files/fluct_plot.py intra_fit.pdb > fluctuations.txt
+ /users2/local/pymol_1.6/pymol -c -r ../files/fluct.py
+ rm -f intra_fit.pdb
+ endif
+ rm -rf tmp
else
/users2/czarek/UNRES/git3_tmp/build/bin/xdrf2pdb-mult one file.seq file_MD000.cx
mkdir tmp
/users2/local/pymol_1.6/pymol -c ../files/movie.pml
ffmpeg2theora tmp/aa%4d.png -o md.ogv
- rm -rf tmp file_MD000.pdb
+ if ( `grep -c pdbstart file.inp` ) then
+ /users2/local/pymol_1.6/pymol -c ../files/overlap.pml
+ ../files/fluct_plot.py intra_fit.pdb > fluctuations.txt
+ /users2/local/pymol_1.6/pymol -c -r ../files/fluct.py
+ rm -f intra_fit.pdb
+ endif
+ rm -rf tmp file_MD000.pdb
endif
touch finished