[gmx-users] How do I make an AOT reverse micelle, which package I should use
ABEL Stephane 175950
Stephane.ABEL at cea.fr
Sat Jul 13 10:39:44 CEST 2013
I have a done a lot of simulations of reverse micelles. For me to construct the best model of preformed RM you can indeed use Packmol. But after that, you will carry out out different equilibration stages to obtain stable reverse micelles.
>> I want to arrange charge, LJ parameter, hydrogen bond length? protonation state of the water molecules, and the proper orientation like angles as well.
About what ? Sorry I do not not understand your questions. Moreover, since you will do classical MD, water state will not change at all during the simulation
Date: Fri, 12 Jul 2013 18:36:03 -0700 (PDT)
From: Hari Pandey <harichem12 at yahoo.com>
Subject: [gmx-users] How do I make an AOT reverse micell, which
package I should use
To: "gmx-users at gromacs.org" <gmx-users at gromacs.org>
<1373679363.26833.YahooMailNeo at web163003.mail.bf1.yahoo.com>
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Hi all GROMACS users,
I need to make a pdb file of AOT reverse micell . Please some body tell me how do I build it and which package would best for this work. Now I am using PACKMOL but it seems just a geometrical mathematical manipulation. I want to arrange charge, LJ parameter, hydrogen bond length? protonation state of the water molecules, and the proper orientation like angles as well. I don't know how do I use all these parameters in PACKMOL. So please advice me which package could be good for this purpose.
I appreciate your help.
Thank you very much
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