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 list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
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