[gmx-users] g_energy vs g_traj

[David van der Spoel]

On Wed, 31 Jul 2002, Nguyen Hoang Phuong wrote:

>
>Dear All,
>
>the programs g_energy and g_traj are used to monitor the temperature of
>the simulated system. g_energy gives the right temperature 300K and
>g_traj gives T=200K. The ref_t = 300K. Can anyone give me an
>explaination? Thanks.
g_traj does not know about constraints. For e.g. rigid water you have only
6 out of 9 possible degrees of freedom and hence the temperature needs to
be scaled by a factor of 1.5

>regards,
>
>Phuong
> 
>
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Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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