[gmx-users] QM/MM simulations

[Iamkaant]

ORCA optimization with the same input file converged in 9 minutes. Probably
it is due to different CPU loads -- during QM/MM each of 16 CPUs was loaded
on ca 6 %, when ORCA ran without GROMACS all CPUs were loaded on 100%. Here
are working files:  1-orca.ZIP
<http://gromacs.5086.x6.nabble.com/file/n5016134/1-orca.ZIP>  


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