Thanks, Richard. -- Rudy
On Sun, Feb 27, 2022 at 4:29 PM Richard Overstreet <reoverstr...@charter.net> wrote: > Ruby, > > Not to my knowledge. I'm assuming your wanting to do minimization or > molecular dynamics. If you need that kind of performance then something > like GROMACS would probably be a better fit. You could even use openbabel > GAFF parameter assignments in gromacs but you would need to assess the > quality of these parameter assignments. > > -Richard > On 2/27/22 12:45, Rudy Richardson wrote: > > 1. Is there a straightforward way to run obabel with n cpu cores? > > 2. What about obabel on GPUs? > > Thanks. > > -- Rudy > > > > _______________________________________________ > OpenBabel-discuss mailing > listOpenBabel-discuss@lists.sourceforge.nethttps://lists.sourceforge.net/lists/listinfo/openbabel-discuss > >
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