On Wed, Apr 13, 2005, bybaker.itsa.ucsf.edu wrote:
>
> I notice that the water molecules were spread at the
> edges and the box was no longer rectangular after the equilibrations.
You need to "re-image" the coordinates back into the central box. See the
"image" command in ptraj.
....dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Thu Apr 14 2005 - 17:53:01 PDT
