AMBER Archive (2009)

Subject: Re: [AMBER] Regarding leap

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Thu Mar 05 2009 - 09:32:56 CST

On Wed, Mar 4, 2009 at 11:29 PM, aneesh cna <aneeshcna_at_gmail.com> wrote:
> Dear amber users,
>               Thanks a lot. Is there any way to restrict the number of
> solvent molecules that I want to add in the box?.

No. But you can get the right number just by trial and error. Notice
that after adding the waters, LEaP tells you how many waters were
added. Then, you can just adjust the size of the buffer and try again,
until you get the number you want.

Gustavo

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