[gmx-users] High temperature Simulation

[Kavyashree M]

Ok Thanks.

On Tue, Oct 18, 2011 at 4:41 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> Kavyashree M wrote:
>
>> Hello,
>>
>> Thank you. I got the point but I have a doubt,
>> "equilibrate under NPT until the pressure and
>> temperature are stable, then switch to NVT to
>> eliminate the boiling issue", how exactly it will
>> eliminate the boiling issue if we dont use higher
>> pressure while equlibrating? (as you said that
>> it is difficult to simulate at high pressure due to
>> stability reasons.)
>>
>>
> You should equilibrate under whatever the necessary conditions are, be it
> high pressure or not.  Once the desired parameters have been achieved, then
> switch to NVT.  Since the box is invariant in NVT, you don't have to worry
> about anything expanding.
>
> Please continue to search in the literature for finer methodology points.
>  I'm certain these issues have been addressed in greater detail elsewhere.
>
> -Justin
>
>
> --
> ==============================**==========
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
>
> ==============================**==========
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users>
> Please search the archive at http://www.gromacs.org/**
> Support/Mailing_Lists/Search<http://www.gromacs.org/Support/Mailing_Lists/Search>before posting!
> 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/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20111018/b3961aab/attachment.html>