[gmx-users] Temperature range for Gromacs (OPLS)

[Xavier Periole]

On Mon, 17 Dec 2007 16:12:28 +0530
  Monika <mon_sharma at research.iiit.ac.in> wrote:
> Hello!!
> I have asked this question since I want to do simulation at 480K to look for 
>high-temperature behavior. Will it be correct if I simulate at this 
>temperature??

You have not mentioned what system would be simulated at that
temperature. In a general manner it is not advised to run any system
at that temperature to actually analyze the behavior. Thinking that
would be realistic is difficult.

Think about the solvent you'll have! Would it be liquid at that
temperature?

I think people have looked at the behavior of water at high and low
temperatures. Have a look at these, they might give you an idea of
what the water is worth.

XAvier

> Thanking you,
> Regards,
> Monika
> David van der Spoel wrote:
>> Monika wrote:
>>> Dear All,
>>> I wish to know that at what temperature range the Gromacs OPLS-AA 
>>> parameters are valid? I couldn't find any such information. If anyone 
>>> has some idea regarding the lower and upper limit of temperature 
>>> range within which the calculations can be done. Since I think that 
>>> parameters are temperature dependent, so till what temperature will 
>>> the usage be fine for the default parameters with OPLS force field.
>>> Thanking you in advance,
>>> Regards,
>>> Monika.
>>
>> Hard to tell, you typically get this kind of question from referees. 
>> It is probably good to test some simple systems. People use it below 
>> freezing and above boiling temperature.
>>
>>
>>>
>>>
>>>
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>>
> 
> 
> 
> 
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-----------------------------------------------------
XAvier Periole - PhD

NMR & Molecular Dynamics Group
University of Groningen
The Netherlands
http://md.chem.rug.nl/~periole
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