On Wed, Apr 09, 2014, Vytautas Rakeviius wrote:
> I make box in xleap with command:
> solvatebox complex TIP3PBOX 15.0
> and unfilled gap remains near wall. I can see it in edit window.
>
> I want my box fully filled with water. How can I avoid that gap?
(a) equilibrate your system, allow the volume to adjust (ntp=1);
(b) use packmol (or perhaps some other program) to create the original box.
...good luck...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 09 2014 - 06:30:02 PDT
