Hi Justin. On Mon, May 11, 2009 at 11:10 PM, Justin A. Lemkul <jalem...@vt.edu> wrote:
> All of the above can be fixed by changing the appropriate .mdp option. Yes, I agree. I'll try that. Probably that's what will solve that problem. If that's ok, I'll send to the site a "revised" version of the test set. :) > Known issue: > > http://bugzilla.gromacs.org/show_bug.cgi?id=313 > Ok, this one I would never expect coming. Since 1-4 nonbonded interations are pretty important (specially) on our studies here, does this error means that I should get back to 4.0.3 version (which is reported to NOT yeld those errors), or perharps even back to 3.3.3? > Someone else just experienced this problem as well. Probably needs to be > looked into. Look into thee contents of checkpot.out and checkvir.out to > see if the results are similar to: > > http://www.gromacs.org/pipermail/gmx-users/2009-May/041696.html > > The problem there appeared to be a missing energy term (Vir-XX). Again here: how to deal with this issue? Go back one revision in gromacs for now, and report to bugzilla with all files this one? :) Thanks a lot for all help. Looking forward for your answer. Jones
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