AMBER Archive (2009)

Subject: Re: [AMBER] Langevin Dynamics in AMBER10

From: Biswaranjan Meher (brmeher_at_yahoo.co.in)
Date: Thu Jul 23 2009 - 18:12:59 CDT

Dear Dr. Simmerling,
Thank you for your suggestion.

In order to save time and the jobs to be a little faster compared to explicit solvation, I want to perform Langevin Dynamics simulation on a large protein without any water molecules . I am using an account in a cluster with 60# processors with Linux architecture of type  x86_64 and total memory of 4052004 kB.

Thank you again for your suggestion.

regards
Biswa

--- On Fri, 24/7/09, Carlos Simmerling <carlos.simmerling_at_gmail.com> wrote:

From: Carlos Simmerling <carlos.simmerling_at_gmail.com>
Subject: Re: [AMBER] Langevin Dynamics in AMBER10
To: "AMBER Mailing List" <amber_at_ambermd.org>
Date: Friday, 24 July, 2009, 3:27 AM

yes this will work fine. there are some possible things to think about, but
we'd need to know more about what you want to do and the kind of computer
you want to use.

On Thu, Jul 23, 2009 at 5:54 PM, Biswaranjan Meher <brmeher_at_yahoo.co.in>wrote:

> Dear AMBER Users,
>
> I want to perform Langevin Dynamics for my protein of interest containing
> more than 1200 amino acid residues. Is it possible through AMBER10 ? if yes,
> will it be a good choice to opt AMBER10 here ?
>
> Thanks for your suggestions
>
> regards
> Biswa
>
>
>
>
>
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