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

Jian Zou zouj01 at mails.tsinghua.edu.cn
Wed Jun 1 16:37:53 CEST 2005


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.


Jian Zou

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