Background Workflow |
################# # JOB VARIABLES # ################# start_expt = 1 end_expt = 32 start_analysis_frame = 2000 par_dir = '/mindstore/home33ext/kscopino/5JUP_PROTOCOL/PIGGYBACKING/COD1_C2_1S_50PS/' data_dir = 'COD1_C2_' prmtop_path = '5JUP_GC_179C_wat.prmtop' ############### # WRITE FILES # ############### # file to submit to scheduler outfile = open('run_cpptraj_5a_avgHbond.sh','w') outfile.write('#!/bin/bash\n' +\ '#BSUB -e err_avgHbond\n' +\ '#BSUB -o out_avgHbond\n' +\ '#BSUB -q exx96\n' +\ '#BSUB -J "avgHbond_CPU"\n' +\ '#BSUB -n 1\n\n' +\ '# env\n' +\ 'export PATH=/home/apps/CENTOS7/amber/amber18/bin:$PATH\n' +\ 'export LD_LIBRARY_PATH=/home/apps/CENTOS7/amber/amber18/lib:/home/apps/CENTOS7/amber/amber18/lib64:$LD_LIBRARY_PATH\n' +\ 'export PATH=/share/apps/openmpi/1.4.4+intel-12/bin:$PATH\n' +\ 'export LD_LIBRARY_PATH=/share/apps/openmpi/1.4.4+intel-12/lib:$LD_LIBRARY_PATH\n\n' +\ '# call cpptraj in Amber18\n' +\ 'for i in {' + str(start_expt) + '..' + str(end_expt) + '}; do\n' +\ ' cd ' + par_dir + data_dir + '$i/DATA/\n' +\ ' cpptraj -i cpptraj_5a_avgHbond.in\n' +\ 'done\n\n') outfile.close() # experimental files for i in range(start_expt,end_expt + 1): outfile = open(par_dir + data_dir + str(i) + '/DATA/cpptraj_5a_avgHbond.in', 'w') outfile.write('# This script is to examine the average H-bonding of CAR residues.\n' +\ 'parm ' + par_dir + prmtop_path + '\n' +\ 'trajin ' + par_dir + data_dir + str(i) + '/mdcrd_nd_' + str(i) + ' ' + str(start_analysis_frame) + ' last\n\n' +\ '### A-site anticodon nt1 to A-site codon nt1 ###\n' +\ 'hbond nhb_AVE_169_all_175_all :169|:175 avgout nhb_AVE_169_all_175_all.dat\n' +\ '### A-site anticodon nt2 to A-site codon nt1 ###\n' +\ 'hbond nhb_AVE_168_all_175_all :168|:175 avgout nhb_AVE_168_all_175_all.dat\n\n' +\ '### A-site anticodon nt1 to A-site codon nt2 ###\n' +\ 'hbond nhb_AVE_169_all_176_all :169|:176 avgout nhb_AVE_169_all_176_all.dat\n' +\ '### A-site anticodon nt2 to A-site codon nt2 ###\n' +\ 'hbond nhb_AVE_168_all_176_all :168|:176 avgout nhb_AVE_168_all_176_all.dat\n' +\ '### A-site anticodon wobble to A-site codon nt2 ###\n' +\ 'hbond nhb_AVE_167_all_176_all :167|:176 avgout nhb_AVE_167_all_176_all.dat\n\n' +\ '### A-site anticodon nt2 to A-site codon wobble ###\n' +\ 'hbond nhb_AVE_168_all_177_all :168|:177 avgout nhb_AVE_168_all_177_all.dat\n' +\ '### A-site anticodon wobble to A-site codon wobble ###\n' +\ 'hbond nhb_AVE_167_all_177_all :167|:177 avgout nhb_AVE_167_all_177_all.dat\n' +\ '### C1054 to A-site codon wobble ###\n' +\ 'hbond nhb_AVE_105_all_177_all :105|:177 avgout nhb_AVE_105_all_177_all.dat\n\n' +\ '### A-site anticodon wobble to +1 codon nt1 ###\n' +\ 'hbond nhb_AVE_167_all_178_all :167|:178 avgout nhb_AVE_167_all_178_all.dat\n' +\ '### C1054 to +1 codon nt1 ###\n' +\ 'hbond nhb_AVE_105_all_178_all :105|:178 avgout nhb_AVE_105_all_178_all.dat\n' +\ '### A1196 to +1 codon nt1 ###\n' +\ 'hbond nhb_AVE_114_all_178_all :114|:178 avgout nhb_AVE_114_all_178_all.dat\n\n' +\ '### C1054 to +1 codon nt2 ###\n' +\ 'hbond nhb_AVE_105_all_179_all :105|:179 avgout nhb_AVE_105_all_179_all.dat\n' +\ '### A1196 to +1 codon nt2 ###\n' +\ 'hbond nhb_AVE_114_all_179_all :114|:179 avgout nhb_AVE_114_all_179_all.dat\n' +\ '### R146 to +1 codon nt2 ###\n' +\ 'hbond nhb_AVE_368_all_179_all :368|:179 avgout nhb_AVE_368_all_179_all.dat\n\n' +\ '### A1196 to +1 codon nt3 ###\n' +\ 'hbond nhb_AVE_114_all_180_all :114|:180 avgout nhb_AVE_114_all_180_all.dat\n' +\ '### R146 to +1 codon nt3 ###\n' +\ 'hbond nhb_AVE_368_all_180_all :368|:180 avgout nhb_AVE_368_all_180_all.dat\n\n') outfile.close() |