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

[Monika]

Thanks all of you for suggestion. I were to use water-solvated protein 
system, so 480K will be quite high for it, so I ll try to choose 
temperature ranges within 273-373 K. (Hope I have not wrong!!).  I 
wondered such temperature because i have seen some references using 
temperature 420K or so. But I will try to remain in the limit to avoid 
generating scrapped results.
Thanking you,
Regards,
Monika

Xavier Periole wrote:
> 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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