Hello,
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
Stéphane
------------------------------
Message: 5
Date: Fri, 12 Jul 2013 18:36:03 -0700 (PDT)
From: Hari Pandey <hariche...@yahoo.com>
Subject: [gmx-users] How do I make an AOT reverse micell, which
package I should use
To: "gmx-users@gromacs.org" <gmx-users@gromacs.org>
Message-ID:
<1373679363.26833.yahoomail...@web163003.mail.bf1.yahoo.com>
Content-Type: text/plain; charset=iso-8859-1
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
Hari
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