[gmx-users] Re: 1. Need small well known QM/MM example (Ake Sandgren)

Ake Sandgren ake.sandgren at hpc2n.umu.se
Thu Feb 11 15:05:26 CET 2010

On Thu, 2010-02-11 at 14:41 +0100, Gerrit Groenhof wrote:
> Hi Ake,
> you can download two files at 
> wwwuser.gwdg.de/~ggroenh/ffamber03.tar.gz and wwwuser.gwdg.de/~ggroenh/qmmm_input.tar.gz 
> First is the forcefield files (GMXLIB shoul point there)
> second is qmmm input files for a QM/MM simulation.

Do you have the outputs from a known good run of them too to compare

And I would also like a set of instructions on how run this since I'm
not a real Gromacs user and would easily make mistakes. (Just a sysadmin
trying to get things to work :-)

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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