[gmx-users] gromacs 4.0.3 tests validations
David van der Spoel
spoel at xray.bmc.uu.se
Thu Feb 12 14:28:43 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 I think the tests for pdb2gmx are outdated.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.
I am working on it but got distracted. The pdb2gmx test fails because of
errors in the force field files :( (for the encads force field).
We would like to have proposals for new test that target specific
features of gromacs.
>> gmx-users mailing list gmx-users at gromacs.org
>> Please search the archive at http://www.gromacs.org/search before
>> Please don't post (un)subscribe requests to the list. Use the www
>> interface or send it to gmx-users-request at gromacs.org.
>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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
More information about the gromacs.org_gmx-users