[gmx-users] Temperature range for Gromacs (OPLS)
mon_sharma at research.iiit.ac.in
Mon Dec 17 11:42:28 CET 2007
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
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,
> 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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