[gmx-users] stop mailing me

[Justin A. Lemkul]

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Quoting Henry O Ify <kingstonjo at yahoo.com>:

> please stop mailing me, i am tired of all this mails
>
> "Mu Yuguang (Dr)" <YGMu at ntu.edu.sg> wrote:        v\:*
> {behavior:url(#default#VML);}  o\:* {behavior:url(#default#VML);}  w\:*
> {behavior:url(#default#VML);}  .shape {behavior:url(#default#VML);}
> st1\:*{behavior:url(#default#ieooui) }                Dear Huey Ling,
>   In principle it is applicable. Then such REMD can be termed as Hamiltonian
> REMD instead of canonical temperature REMD.
>
>     Dr. Yuguang Mu
>   School of Biological Sciences
>   60 Nanyang Drive
>   Nanyang Technological Uiversity
>   Singapre
>   Tel: +65-63162885
>   email:ygmuATntu.edu.sg
>
>
> ---------------------------------
>
>   From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
> On Behalf Of Huey Ling Tan
> Sent: Tuesday, November 13, 2007 2:24 AM
> To: Discussion list for GROMACS users
> Subject: [gmx-users] REMD As A Function of Distance Between 2 Chains
>
>
>   Hi all,
>
> Is it feasible to do parallel tempering (replica exchange) as a function of
> distance with umbrella sampling applied?
>
> I can do REMD for a system containing 2 peptide chains as a function as
> temperatures, where I grompp each of the systems at different temperatures,
> and then gather the fullmd.tpr files in one folder with the script I want for
> full md run.
>
> But what if I want to do REMD as a function of distances (for example at 0.4,
> 0.6, 0.8, 1.0 nm between the chains, defined in the pull.ppa file), at a
> fixed temperature, with umbrella sampling applied? If this can be done, how
> should I write the script for the full md run so that each of the pull.ppa
> files can recognise the system that it suppose to pull?
>
> If anyone know how this can be done?
>
> Many thanks.
>
> --
> Best regards,
> Huey Ling
>
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=========================================================

Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/

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