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??
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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