[gmx-users] Rotation of CoM: paralel version

David van der Spoel spoel at xray.bmc.uu.se
Wed Apr 17 05:21:10 CEST 2002

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
>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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