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

[Spiwok Vojtech]

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Sent:	Wed 10/29/2003 4:27 AM
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Subject:	gmx-users digest, Vol 1 #1049 - 14 msgs

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>Message: 4
>Date: Tue, 28 Oct 2003 15:33:54 +0100 (MET)
>From: Nguyen Hoang Phuong <phuong at theochem.uni-frankfurt.de>
>To: gmx-users at gromacs.org
>Subject: [gmx-users] heat appears
>Reply-To: gmx-users at gromacs.org
>
>
>Dear All,
>
>When simulating water using a cut-off for the Coulomb
>interactions or using a reaction field, why does the heat
>appears but not disappears? As a consequence, the temperature is increased
>but why this happen even the berendsen thermostat coupling is used?
>
>Thanks in advance for the answers.
>
>Phuong
>
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


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