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

[Gerrit Groenhof]

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.

Hope it helps.

Gerrit

> 
> Message: 1
> Date: Thu, 11 Feb 2010 10:05:56 +0100
> From: Ake Sandgren <ake.sandgren at hpc2n.umu.se>
> Subject: [gmx-users] Need small well known QM/MM example
> To: gmx-users at gromacs.org
> Message-ID: <1265879156.17090.242.camel at skalman.hpc2n.umu.se>
> Content-Type: text/plain
> 
> Hi!
> 
> 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
> testing.
> 
> 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
> 
> 
>