On Tue, Dec 20, 2016, Azade Yazdan Yar wrote:
>
> I am trying to build several boxes which contain different residues. I
> would like to have the same number of water molecules in all boxes.
> Is there any easy way to do this? (the 'solvatebox' command is not very
> number-orientated)
You can use Amber's AddToBox program, or "packmol". I think both will do what
you want.
>
> And my second question is: Imagine I have used the 'solvatebox' command on
> my residue. Is there any way to now undo this? e.g. remove the added water
> molecules from the box?
ParmEd can do this.
...dac
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Received on Tue Dec 20 2016 - 10:30:02 PST
