Jones de Andrade wrote:
Hi all.
Sorry for waking up this subject again. But it rise a question for me:
Is gmx 4 or gmx 3.3 that has a bug so?
And, what is the bug concerned exactly? Buckingham interaction, 1-4
interactions, or buckingham 1-4 interactions?
http://bugzilla.gromacs.org/show_bug.cgi?id=313
Version 3.3 had the bug, related to Buckingham interactions. The full
explanation is in the bug report/resolution.
-Justin
Thanks a lot in advance,
Sincerally yours,
Jones
On Wed, May 27, 2009 at 1:03 AM, Mark Abraham <mark.abra...@anu.edu.au
<mailto:mark.abra...@anu.edu.au>> wrote:
Mark Abraham wrote:
Simba Xiao wrote:
Dear all,
Does your GMX 4 past the gmxtest package in the gmx wiki ?
My Gromacs 4.0.4 can not pass all the test. The test tip4p,
ti4pflex and some kernel issues failed.
That's normal at the moment, unfortunately. Future releases of
gmxtest will probably fix the non-kernel issues, and GROMACS >
4.0.5 will fix the kernel issues.
Sorry, I mis-remembered something. The kernel issues were caused by
a hard-to-provoke bug in 3.3.x which provided the reference
trajectories. GROMACS 4.0.x are fine, but the test fails because of
the flawed reference values. See bugzilla 313 for details.
Mark
I use standard packages and everything looks find. The
simulation result are good and identical to gromacs 3.3.3.
But, still it annoys me with the test result.
Can somebody tell how much the test matters and can somebody
tell something more than the wiki tells (It dose not explain
much).
Well, it does explain things, but not such that a new GROMACS
user can get a useful result from existing versions of gmxtest.
I'll upgrade the wiki documentation if/when a gmxtest re-release
happens.
Mark
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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