[gmx-users] Rotation of CoM: paralel version

[David van der Spoel]

On Tue, 16 Apr 2002, Mehmet Suezen wrote:

>'thermostat' runs.
>How could I test it? Or be sure that it is so. I guess just comparing
>input 
>and output angular momentum of CoM? 
check your mdout.mdp file
comtype = angular 

g_traj lets you compute kinetic energy of rotation and translation from 
the trajectory


-- 
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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