Re: [AMBER] DMF solvent box

From: Abhishek Banerjee <a.banerjee.ymail.com>
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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min.png
(image/png attachment: min.png)

ori.png
(image/png attachment: ori.png)

Received on Tue Oct 06 2009 - 21:30:02 PDT
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