adding gasteiger charges to peptide
正在运行命令： perl ../program/Perlscript_Vina_multithread_blind.pl ../dock_file/tamilmurugan@nhri.edu.tw/bd-screen/20260204104604/screen ../lib/pdbqt/pdbqt7kb_filter 100 ../dock_file/tamilmurugan@nhri.edu.tw/bd-screen/20260204104604/screen/ CYS28 17.284 6.492 10.472 15 10 12 4W79.pdb tamilmurugan@nhri.edu.tw 1> ../dock_file/tamilmurugan@nhri.edu.tw/bd-screen/20260204104604/screen/log.txt 2>../dock_file/tamilmurugan@nhri.edu.tw/bd-screen/20260204104604/screen/error.txt &
Error in opening ../dock_file/tamilmurugan@nhri.edu.tw/bd-screen/20260204104604/screen/ifCocrystal.txtsx:15  sy:10  sz:12  
cx:17.284  cy:6.492  cz:10.472  
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one step finished!../ADT_scripts/prepare_flexreceptor4.py -r ../dock_file/tamilmurugan@nhri.edu.tw/bd-screen/20260204104604/screen/receptor.pdbqt -s CYS28 -g ../dock_file/tamilmurugan@nhri.edu.tw/bd-screen/20260204104604/screen/receptor_rigid.pdbqt -x ../dock_file/tamilmurugan@nhri.edu.tw/bd-screen/20260204104604/screen/receptor_flex.pdbqtstart thread 0<br>
start thread 1<br>
../lib/pdbqt/pdbqt7kb_filterFDA-experimental<a href="screenresult_blinddock.php?user=tamilmurugan@nhri.edu.tw&time=20260204104604&rec=4W79.pdb&lib=FDA-experimental" target="_blank" class="alert-link text-primary"> View result</a>2026-02-09 14:37:40 89
('\xe5\xbc\x80\xe5\xa7\x8b\xe8\xbf\x90\xe8\xa1\x8c\xe5\x91\xbd\xe4\xbb\xa4\xef\xbc\x9a', 'perl ../program/Perlscript_Vina_multithread_blind.pl ../dock_file/jiagao@ustc.edu.cn/bd-screen/20260204161435/screen ../lib/pdbqt/TCMML_pdbqt 100 null none 21.986 -59.876 92.813 6 6 6 rrm3_p.pdb jiagao@ustc.edu.cn 1> ../dock_file/jiagao@ustc.edu.cn/bd-screen/20260204161435/screen/log.txt 2>../dock_file/jiagao@ustc.edu.cn/bd-screen/20260204161435/screen/error.txt &')
php ../php/sendResult_bd.php ../dock_file/tamilmurugan@nhri.edu.tw/bd-screen/20260204104604/screen 4W79.pdb tamilmurugan@nhri.edu.tw FDA-experimental2026-02-04 10:46:04
2026-02-04 10:46:04

2026-02-04 10:46:04
update status in workRecord success
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