[gmx-users] Need small well known QM/MM example

Ake Sandgren ake.sandgren at hpc2n.umu.se
Thu Feb 11 10:05:56 CET 2010


I need a small QM/MM gromacs input data with a well known result (and
preferably the output too) to compare to the gromacs/gamess-uk setup i'm

Does anyone have something i can use?

Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake at hpc2n.umu.se   Phone: +46 90 7866134 Fax: +46 90 7866126
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se

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