[gmx-users] Doubt about the Gromacs versions
bipinelmat at gmail.com
Fri Apr 26 08:10:26 CEST 2013
Thanks for the clarification.
On Thu, Apr 25, 2013 at 7:48 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 4/25/13 9:48 AM, Richard Broadbent wrote:
>> The 4.6.1 release is a more advanced version of gromacs with the latest
>> and features (GPU support, verlet cut-offs etc.).
>> 4.5.7 is a maintenance release for those of us who for whatever reason
>> wish to
>> keep using the older 4.5.x series release. It mainly adds fixes made to
>> 4.6.x series to the 4.5.x version of the code. I use it as most of my
>> calculations were conducted in 4.5.5 so this version allows me to use
>> the same setup as I was using before.
>> If you are starting a new project I would suggest that the 4.6.x series
>> is what
>> you should use as it is substantially faster (for a system I'm running
>> contains no water on an Intel sandy-bridge system it is more than 50%
>> This series will also probably receive more attention in terms of bug
>> fixes and
>> new releases (though I'm not a developer so I could be wrong about that).
> Quite right. 4.5.7 is expected to be the last version in the 4.5.x
> series, and I suspect that will be true unless we discover some
> catastrophic bug that needs to be patched in older versions. 4.6.x (and
> the eventual transition to 5.0) will receive the greatest amount of
> attention from here on out.
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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Thanks and Regards,
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