[gmx-users] rm_pbc

[Anton Feenstra]

Christoph Freudenberger wrote:
> The main question is: Would the outcome for pbc_dx
> be affected from wether a topology has been read or not?

No, pbc_dx gives the same result, it simply applies PBC to
atomic coordinates.

 > As far as I understan it right now, the top is only needed
 > to make the molecules whole again.

Right.

> So I should also put that option back in...

Preferably, but one could also use trjconv first to do it.

> Well... there's not so much left from the original code now :-)

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.


-- 
Groetjes,

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