[gmx-users] about the pressure

[Tsjerk Wassenaar]

Hi Liu Lin,

It's not about bothering anybody... I'm not paid to answer to the
list, as nobody here is, so I'm fully free not to answer at all, as is
everybody here. However, since you would like to get answers when
there's no other source around than more experienced users, it's in
your own benefit to keep the mail list fit. That means that you have
to do background search whenever you encounter a problem and not just
run to the nearest mail program and post to the list. There's quite a
manual, there's lots of stuff written on molecular dynamics and there
are many questions and answers in the gromacs user list archive. You
can expect the latter to contain lots and lots of questions from
newbies like yourself. Just as a FYI, the link I sent contains very
useful information for when you want to move people on a (free of
will) user list to answer you.

Best,

Tsjerk

On 3/20/07, Liu Lin <littlefoxgg at hotmail.com> wrote:
>
>
>
> I am sorry for bothering you. I am a new one to this family ,so I do not
> know much about it.But I will search the list first next time!
>
> Thank you for your help and suggestion!
>
>  ________________________________
>
> From:  "Tsjerk Wassenaar" <tsjerkw at gmail.com>
> Reply-To:  Discussion list for GROMACS users <gmx-users at gromacs.org>
> To:  "Discussion list for GROMACS users" <gmx-users at gromacs.org>
> Subject:  Re: [gmx-users] about the pressure
> Date:  Tue, 20 Mar 2007 18:05:26 +0100
>
> >Congratulations, you're the Nth user asking this question on the
> >gromacs user list, where N is some very large number! (In other
> >words,
> >here's another one for the FAQ).
> >
> >It is indeed in bar. The fluctuations originate from the fact that
> >the
> >pressure is a macroscopic quantity and your MD system is
> >microscopic.
> >You could've read such things in standard texts on MD, possibly in
> >the
> >Gromacs manual and certainly in the archives of the user list.
> >Please
> >consult these first if you run into a problem or a question.
> >
> >And please also read
> >http://www.catb.org/~esr/faqs/smart-questions.html
> >
> >Best,
> >
> >Tsjerk
> >
> >On 3/20/07, Liu Lin <littlefoxgg at hotmail.com> wrote:
> >>
> >>Dear Everyone:
> >>
> >>
> >>   What is the units of the pressure produced by the g_energy? Is
> >>it bar? In
> >>my results, the range of the pressure is between + - 400.Is it
> >>right?
> >>
> >>   How to make a constant pressure in the md.mdp file!
> >>
> >>
> >>   thanks a lot!
> >>________________________________
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> >>Can't post? Read
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> >>
> >
> >
> >--
> >Tsjerk A. Wassenaar, Ph.D.
> >Junior UD (post-doc)
> >Biomolecular NMR, Bijvoet Center
> >Utrecht University
> >Padualaan 8
> >3584 CH Utrecht
> >The Netherlands
> >P: +31-30-2539931
> >F: +31-30-2537623
>
>
> >_______________________________________________
> >gmx-users mailing list    gmx-users at gromacs.org
> >http://www.gromacs.org/mailman/listinfo/gmx-users
> >Please don't post (un)subscribe requests to the list. Use the
> >www interface or send it to gmx-users-request at gromacs.org.
> >Can't post? Read
> http://www.gromacs.org/mailing_lists/users.php
>
>
>
>
>
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-- 
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623