[gmx-users] Re: RE: heat appears

Spiwok Vojtech Vojtech.Spiwok at vscht.cz
Wed Oct 29 11:07:03 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.

Use a single cut-off of 1.2 (or more) and the fever will be cured !

>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.

It was just guess. I don't know any sophisticated explanation.


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