[gmx-users] Re: RE: heat appears
feenstra at chem.vu.nl
Thu Oct 30 10:07:03 CET 2003
Spiwok Vojtech wrote:
>>I use the twin-range cutoff 0.8/1.2 and the temperature of the system
>>consisting of 500 H2O increased up to 310K while the reference temperature
> Use a single cut-off of 1.2 (or more) and the fever will be cured !
That doesn't seem like a good solution. If you simulate only water (nothing
in the water, like protein, ions or anything), you should be very close to
What time constant do you have for temp-coupling (tau_t)?
What do you have for nstlist (neighborlist update frequency)?
Instead of going to single cut-off I'd suggest using PME for the long-range
electrostatics. Check the manual and/or mail archives how to do it.
> It was just guess. I don't know any sophisticated explanation.
The potential is discontinuous at the cut-off. This generates artificial
forces that accelerate your atoms, hence an increase in temperature.
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| _ _ ___,| K. Anton Feenstra |
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