[gmx-users] Re: gmx-users Digest, Vol 65, Issue 65

[Ragnarok sdf]

>
>
> Ragnarok sdf wrote:
> > While trying to analyse my several windows with g_wham the following
> error
> > appears :
> >
> > Fatal error:
> > Pull geometry direction not supported
> >
> > my entry files consist on the several px.xvg listed in a .dat entry file
> and
> > the several .tpr from each of the simulations also listed in a tpr.dat
> file
> >
>
> Right, but error is coming from the .tpr files, themselves, sort of.
> Unfortunately g_wham only works when you've specified "pull_geometry =
> distance"
> in the .mdp file.  Maybe this should be documented somewhere?  g_wham -h
> does
> not make this clear.
>
> -Justin
>
> I could not find it in g_wham -h. So now i only need to change from
"pull_geometry  = direction" to "pull_geometry = distance"? Is the outcome
going to be the same?
Do I need to include the first simulation in the g_wham analysis? By first
simulation I mean the one I used to separate the dimers and not the ones I
have simulated at each starting distance obatined from withing the previous
one.
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