[Open Babel] Run several instances in parallel

2010-11-22 Thread Manuel Hechinger
Hello, I am using the obconformer-routine with the FF94 forcefield on a very large number of molecules (around 17 million). Therefore I run the calculations in parallel. I installed OpenBabel version 2.3.0 for Linux. Although the calculations seem to work fine for now, I wonder if running sever

[Open Babel] Get mol2 file from obminimize

2009-10-06 Thread Manuel Hechinger
lying Open Babel, it is of great help! Best regards, Manuel -- Dipl. Ing. Manuel Hechinger RWTH Aachen University AVT - Aachener Verfahrenstechnik Process Systems Engineering D- 52056 Aachen Tel.: +49 241 80-9 70 06 Fax: +49 241 80-9 23 26 E-Mail: manuel.hechin...@avt.rwth-aachen.de Inte