On 12/19/19 7:27 PM, Francois Berenger wrote: > > You should parallelize the processing of molecules, since each can be > worked at independently. >
Well, for "a lot" of conformers on "a lot" of molecules that'll work if you have access to a compute cluster and/or are willing to pay for spinning up a bunch of VMs on amazon etc. Otherwise the best you can hope for is to run maybe two per CPU core. -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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