[gmx-developers] Pull error message

[Szilárd Páll]

Hi,

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Regards,
--
Szilárd



On Tue, Dec 13, 2011 at 3:39 PM,  <eva.pluharova at marge.uochb.cas.cz> wrote:
> Hi,
>
> I am running MD simulation in approximately 1.25x1.25x1.25 nm box
> containing 64 waters and one LiF ion pair in NpT ensemble using gromacs
> 4.5.5 version. I am constraining the distance between ions using pull code
> and printing out force:
>
> ; COM PULLING
> pull                     = constraint
> pull_geometry            = distance
> pull_group0              = LI
> pull_group1              = F
> pull_start               = no
> pull_init1               = 0.225
>
> The distance between ions in initial condition is 0.223 nm. After running
> grompp, I obtained the following error message:
>
> Distance of pull group 1 (0.610737 nm) is larger than 0.49 times the box
> size (0.387133)
>
> None of the reported numbers is correct.
>
> If I exchange LI and F, i.e.
> ; COM PULLING
> pull                     = constraint
> pull_geometry            = distance
> pull_group0              = F
> pull_group1              = LI
> pull_start               = no
> pull_init1               = 0.225
>
> .tpr file can be created and simulation runs for a while, but it crashes
> with similar error message.
>
> Input files that I used are attached, simulation runs without problems in
> version 4.0.7.
>
> I've found similar report about this problem
> http://lists.gromacs.org/pipermail/gmx-users/2011-March/059398.html
> but it remained unanswered.
>
> Best regards,
> Eva
>
>
>
>
>
>
>
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