[gmx-developers] regressiontests don't test tabulated coulomb kernels

[Mark Abraham]

Berk Hess wrote:
> Hi,
> 
> coulombtype=switch uses the tabulated Coulomb kernels.

Oh. I guess that's OK, then. I've never known anything about switched 
Coulomb :-)

Mark

> Mark Abraham wrote:
>> Hi,
>>
>> The regression tests in git and gmxtest-4.0.4.tgz on the FTP site
>> don't actually test the kernels for tabulated Coulomb interactions,
>> i.e. PME. The files kernel/kernel3[0-3][0-4]/grompp.mdp all have
>> "coulombtype = switch". I don't know if the error dates back to the
>> gmxtest-3 versions, but it seems likely that anybody depending on them
>> in the last year or more didn't actually test the accuracy of such
>> kernels.
>>
>> I'm happy to do some fixing myself and offer it for a git commit, but
>> if an official developer wants to take charge of it, that might be
>> preferable. It's not much good having an official test set that
>> doesn't do its job and isn't backed by the main development team :-)
>>
>> I'd file a bugzilla, but that seems to be broken too.
>>
>> Mark
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