[gmx-users] Dramatic decrease NVE production

[Justin Lemkul]

On 4/17/20 10:31 AM, Dorj Bat wrote:
> Dear users,
> I would like to perform MD simulations using NVE simulation and to check temperature increasing behavior while applying an E-field. However, I started a short 100 ps simulation. Initial velocity was generated around T=300K. However, the system temperature was rapidly decreased around at 230 K.
> If you have any experience with this kind of situation, please advise me to handle the temperature without dramatic change during the simulation.

If you want to conserve temperature, that requires an NVT ensemble. 
Temperature can vary freely in an NVE simulation.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
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Virginia Tech Department of Biochemistry
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jalemkul at vt.edu | (540) 231-3129
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