Hello All, I'm just starting out with open babel, and am interested in doing minimization and energy calculation. Now, when I execute the command "obminimize in.mol2", the terminal will be silent for about 40 seconds, then finally start generating log messages. There is only a few second difference between "obminimize -n 300 in.mol2" and "obminimize -n 2500 in.mol2" for my system of 830 carbon atoms, so I suspect the vast majority of processing time is start-up and not calculation. I have similar experiences with obenergy. If this silent time is not start up, please correct me.
So my question is this: Is there anyway to speed-up this start up time, or at the very least a way to perform consecutive minimizations without a startup in between every one? Thanks for your time. -- View this message in context: http://forums.openbabel.org/Molecular-Mechanics-Start-Up-Time-tp4577500p4577500.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ For Developers, A Lot Can Happen In A Second. Boundary is the first to Know...and Tell You. Monitor Your Applications in Ultra-Fine Resolution. Try it FREE! http://p.sf.net/sfu/Boundary-d2dvs2 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
