[gmx-users] gromacs 4.0.3 tests validations
David van der Spoel
spoel at xray.bmc.uu.se
Thu Feb 12 16:51:02 CET 2009
Justin A. Lemkul wrote:
> Tru Huynh wrote:
>> On Thu, Feb 12, 2009 at 09:19:29AM +0100, Ran Friedman wrote:
>>> I think the tests for pdb2gmx are outdated. Most fail due to warning(s)
>>> while running grompp, which were allowed with older versions.
>>> I'm not sure who maintains this tests - maybe a new version is due.
>> thanks for the reply.
>> Any idea for the parallel runs?
> These may not be relevant either. There are a ton of new features
> between 3.3.x and 4.0.x, so I would agree that probably a new test set
> would be needed.
There is now an updated version of the test set that will work with
4.0.4 once it comes out. I had to change some stuff in the force field
files (encads) to get rid of the pdb2gmx warnings. DOwnload from
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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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