[gmx-users] Re: RE: heat appears
Nguyen Hoang Phuong
phuong at theochem.uni-frankfurt.de
Mon Nov 3 18:55:01 CET 2003
> > 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
> your ref_t.
> 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.
suppose that your argument is correct but the system is
coupled to the bath i.e. my system should be as hot as the
bath (on average). Why the Berendsen temparature coupling method
doesn't work in this case? (temperature is increased)
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