On 12/27/2016 05:23 PM, David Hall wrote: > I would iterate over the molecules using pybel, calling localopt on each > molecule
I would run obminimize under htcondor, but I do have 144-core pool here and access all the way to OSG if I need it. One could fire up hundreds of ec2 vms running obminimize, too, if one's willing to pay for that. Or just "for i in *.mol ; do nohup obminimize ... & ; done" -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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