[gmx-users] Binary compatibility Gromacs 3.x <-> 4.0

David van der Spoel spoel at xray.bmc.uu.se
Wed Oct 8 17:33:49 CEST 2008

Jussi Lehtola wrote:
> On Wed, 2008-10-08 at 17:27 +0200, David van der Spoel wrote:
>> Jussi Lehtola wrote:
>>> Hi,
>>> are GROMACS 4.0 files binary compatible with GROMACS 3.(3.)x files?
>>> Explanation: I am working on a package of Gromacs 4 that is going to be
>>> included in Fedora. Is there still a need to have a separate package for
>>> Gromacs 3.3.x or is just Gromacs 4 enough?
>> Gromacs 4.0 can read all old files from gromacs 3.3.
> OK. So in your opinion having the latest version is enough?
Yes, I would be in favor of always installing the latest version as 
"gromacs". One could consider also installing older versions. Another 
nice thing might be to include both single and double precision versions.

David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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