AMBER Archive (2009)

Subject: Re: [AMBER] DMF solvent box

From: Abhishek Banerjee (a.banerjee_at_ymail.com)
Date: Tue Oct 06 2009 - 23:10:22 CDT

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_at_q4md-forcefieldtools.org> wrote:

From: FyD <fyd_at_q4md-forcefieldtools.org>
Subject: Re: [AMBER] DMF solvent box
To: "AMBER Mailing List" <amber_at_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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