[gmx-users] RE: heat appears (Nguyen Hoang Phuong)

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Wed Oct 29 10:23:01 CET 2003

> Could you specify the cut-off and difference in the temperature ?
> The heat could be generated as an artefact of cut-off (I thing that
> a pair of atoms is fluctuating around the distance of cut-off so
> once there is attraction and in the next step there is not any, or
> it is something like that). In my opinion increasing of cut-off
> would help.
> Vojtech Spiwok
> ICT Prague

Hi Spiwok,

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
is 300K.

In general, the potential energy (and kinetic energy) can be
increased or decreased depending on the sign of charges of a pair of atoms
fluctuated around the distance of cut-off. Therefore the system can be
hotter or colder. What the mechanicsm of occuring of heat is.


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