Hi Balaji,
you encountered the targeted-md-water-problem, I presume?
The recommended way is to write a script the tests various sets of x,y
and z values for the box size until the desired amount of water is in
your box. This can be done in the programming or scripting language of
your choice using three nested loops.
hth
simon
balaji nagarajan schrieb:
> Dear Amber !
>
>
> To put solvation box in leap ,
> suppose one give
> slovatebox model TIP3PBOX 8.0
> it adds 2800 water residues, suppose i need to add only 2000 residues of water molecule ,
> what should be done ?.
>
> thanks in advance
> balaji
>
>
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Received on Wed Dec 09 2009 - 08:30:03 PST
