[gmx-users] Re: Andersen Barostat

[Michael Shirts]

Note that GMX 4.1 is planned to have implementation of the
Martyna-Tuckerman-Klein equations, which combine Nose-Hoover chains
for temperature with the Anderson equation for the barostat.

Best,
Michael
~~~~~~~~~~~~
Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
(434)-243-1821

> Message: 2
> Date: Thu, 05 Nov 2009 06:51:25 -0500
> From: "Justin A. Lemkul" <jalemkul at vt.edu>
> Subject: Re: [gmx-users] Andersen Barostat
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <4AF2BC3D.9060305 at vt.edu>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
>
>
> David Wright wrote:
>> Dear All,
>>
>> I was wondering if the Andersen barostat is available in GROMACS 4?
>>
>
> No.  See the manual for available options.
>
> -Justin
>
>> Many Thanks
>>
>> Dave Wright
>>
>>
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> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
> ========================================