[gmx-users] rm_pbc

[Anton Feenstra]

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

Right.

> 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)...

I had the impression you were extending g_rdf to also calculate
the sdf. In that case, it should also still produce the rdf
correctly. But if, in stead, you make a 'g_sdf', ofcourse there
is no 'original' program.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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