Date: Tue, 6 Oct 2009 21:10:22 -0700 (PDT)
Hi Francois
DMF box again. I was trying to minimize the box but after minimization I saw there was a gap in the middle of the box. I am sending the script and screenshot of the box. min.png after minimization and ori.png I created with xleap. Plz help
thanks
abhishek
--- On Sat, 19/9/09, FyD <fyd.q4md-forcefieldtools.org> wrote:
From: FyD <fyd.q4md-forcefieldtools.org>
Subject: Re: [AMBER] DMF solvent box
To: "AMBER Mailing List" <amber.ambermd.org>
Date: Saturday, 19 September, 2009, 6:36 AM
Hi Abhishek,
> Now I want to equilibrate the box (at 298K and 1 atm pressure) to get the correct density. Then I will mix it with MEOH. How to do it. Thanks for your great help.
I would first minimize the box, then equilibrate at constant volume and then at constant pressure. regards, Francois
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- application/octet-stream attachment: min.in
(image/png attachment: min.png)
(image/png attachment: ori.png)
