One way of doing is by creating a tleap scripts and playing with the
cutoff value until it satisfies the water numbers. You can also write your
own perl script to remove the unwanted water molecules, but I think the
first method is better.
Ilyas Yildirim, Ph.D.
---------------------------------------------------------------
= Hutchison Hall B#10 - Department of Chemistry =
= - University of Rochester =
= 585-275-6766 (office) - =
=
http://www.pas.rochester.edu/~yildirim/ =
---------------------------------------------------------------
On Mon, 15 Feb 2010, mirage . wrote:
>
> Hi,
> I want to built a water box with my molecule, with 5000,4000,3000,2000 and 1000 water molecule.
> How to do this with xleap ?? or another software
> Thanks in advance
>
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Received on Mon Feb 15 2010 - 06:00:09 PST
