[gmx-users] T-coupling of water and ion

[Jian Zou]

Hi,

David wrote:
> This is because g_traj does not know about constraints. If you get water
> temperature from g_traj after simulating with shake/lincs/settle you
> have to multiply it by 1.5, because g_traj assumes three degrees of
> freedom per atom while there are onyl two.

Thanks David, now I got to know the reason.

Regards,

Jian Zou