[gmx-users] High temperature Simulation

[bipin singh]

Well,as I found in literatures people have used same( 1 atm) pressure
at high temperature simulations(NPT simulations).
with different water models.As most of the force field parameters are
determined generally at 300K and 1 atm.
What would be the the possible drawbacks of using the same pressure(or
even high pressure) at different temperatures(300K-400K ranges) for a
given force field.

On Mon, Oct 17, 2011 at 17:04, Justin A. Lemkul <jalemkul at vt.edu> wrote:
>
>
> Kavyashree M wrote:
>>
>> Thank you,
>>
>> What about the pressure that need to be used at that temperature
>> (for a system of a protein in tip4p water)
>>
>
> The set pressure should reflect whatever system you are trying to model.
>
> -Justin
>
>> Thank you
>> With Regards
>> Kavya
>>
>> On Mon, Oct 17, 2011 at 3:29 PM, bipin singh <bipinelmat at gmail.com
>> <mailto:bipinelmat at gmail.com>> wrote:
>>
>>    As far as I know we do energy minimization at room temperature only.
>>    Only during equilibration
>>    (NVT and NPT) we use high temperature for maintaining proper density
>>    before starting the final production run.
>>
>>    On Mon, Oct 17, 2011 at 15:15, Kavyashree M <hmkvsri at gmail.com
>>    <mailto:hmkvsri at gmail.com>> wrote:
>>     > Dear users,
>>     >
>>     > For simulating a protein at high temperature (more than 300K,
>>     > less than 400K) using OPLSAA forcefield, what are the parameters
>>     > other than Temperature that need to be taken care of?
>>     > Does the energy minimization step also needs to be done at high
>>     > temperature? (here my aim is not to simulate an unfolding event)
>>     > I have a reference -
>>     > Biophysical Journal Volume 94 June 2008 4444–4453
>>     >
>>     > Any other references or suggestions will be helpful.
>>     >
>>     > Thanking you
>>     > With Regards
>>     > M. Kavyashree
>>     >
>>     >
>>     > --
>>     > gmx-users mailing list    gmx-users at gromacs.org
>>    <mailto:gmx-users at gromacs.org>
>>     > http://lists.gromacs.org/mailman/listinfo/gmx-users
>>     > Please search the archive at
>>     > 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
>>    <mailto:gmx-users-request at gromacs.org>.
>>     > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>     >
>>
>>
>>
>>    --
>>    -----------------------
>>    Regards,
>>    Bipin Singh
>>    --
>>    gmx-users mailing list    gmx-users at gromacs.org
>>    <mailto:gmx-users at gromacs.org>
>>    http://lists.gromacs.org/mailman/listinfo/gmx-users
>>    Please search the archive at
>>    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
>>    <mailto:gmx-users-request at gromacs.org>.
>>    Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>
>>
>
> --
> ========================================
>
> 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
>
> ========================================
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at
> 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
>



-- 
-----------------------
Regards,
Bipin Singh