[gmx-users] rm_pbc

[Christoph Freudenberger]

Anton Feenstra wrote:
> Christoph Freudenberger wrote:
>  > As far as I understan it right now, the top is only needed
>  > to make the molecules whole again.
> 
> Right.

And it is vital that molecules are whole if the com (or cog, see
parallel thread) should be computed correctly., right?

>> So I should also put that option back in...
> Preferably, but one could also use trjconv first to do it.
Ok, i will do so.

> Good! Be sure to check your results against that from the original
> program. There has been some mentioning of wrong results from g_rdf
> on the list, but I haven't confirmed any of them yet.

which original programm do you mean? g_rdf?
I'm not so sure how I could do that. g_rdf gives the rdf as a
1D-function, the sdf is represented by 3D grid data that is
visualized using a molecular graphics programm (gopenmol in this
case)...

-- 
Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785