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 <[EMAIL PROTECTED]> 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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-----------------------------------------------------
XAvier Periole - PhD
NMR & Molecular Dynamics Group
University of Groningen
The Netherlands
http://md.chem.rug.nl/~periole
-----------------------------------------------------
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