Re: [AMBER] membranes

From: Adrian Roitberg <>
Date: Wed, 31 Mar 2010 11:24:37 -0400

Dear Balazs !

Thanks I just read your paper, which I had on a pile anyways.

Now, the conclusions you have is that it works as long as you add the
external surface tension.

As you discuss in the paper, I believe one should not need that extra
term, and a simple constant pressure simulations should find its optimal
area per lipid.

Amber does not have a surface tension term, so I am trying to as: is
there a good set of parameters for popc that gives you the correct area
per lipid and order parameters WITHOUT needing a surface tension term ?

Please let me know if you guys have thought about this and what your
ideas are.

Thanks !

On 3/31/10 10:56 AM, Balazs Jojart wrote:
> Dear Adrian,
> My name is Balazs Jojart, and we are the authors of the JCompChem article:
> Performance of the general amber force field in modeling aqueous POPC
> membrane bilayers.
> Cheers,
> Balazs
> Adrian Roitberg wrote:
>> Dear all,
>> I am looking for one or two people that have tried and succeeded in
>> modeling membranes (DMPC, POOC, DOPC) using amber.
>> Please answer off line to me if you can, so I can ask some questions.
>> Thanks !
>> Adrian
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                            Dr. Adrian E. Roitberg
                              Associate Professor
                             Quantum Theory Project
                            Department of Chemistry
                  Senior Editor. Journal of Physical Chemistry
                           American Chemical Society
University of Florida                         PHONE 352 392-6972
P.O. Box 118435                               FAX   352 392-8722
Gainesville, FL 32611-8435                    Email
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Received on Wed Mar 31 2010 - 08:30:07 PDT
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