[gmx-users] Amber6.0 -> GROMACS3.1 ?
David van der Spoel
spoel at xray.bmc.uu.se
Fri May 3 21:27:05 CEST 2002
On Fri, 3 May 2002, Wolfgang Zocher wrote:
>>Apart from performance benchmarks there are none that I know off. Do you mean force field comparisons?
>Benchmarks would be fine if I can see how the setup (input data, etc.)
>of Amber6.0 refers to equivalent setups in GROMACS. I'm very new to the
>field of MD and so I need some guidance in doing my first steps.
In this case I suggest you read the first four chapters of the manual, and
run the tutorials. We have not run Amber ourselves, but took CPU tims from
other websites etc.
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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