[gmx-users] overall rotation

David spoel at xray.bmc.uu.se
Thu Oct 3 19:52:08 CEST 2002

On Thu, 2002-10-03 at 19:07, Nguyen Hoang Phuong wrote:
> Dear All,
> there are two methods which one usually uses to remove the overall rotation of the molecule, 
> either introducing the rotating frame (using the Eckart frame obtained
> from the Eckart-Sayvetz conditions) or performing the least-squares
> fit. I wonder why the later method has been used in GROMACS? Is there any
> advantage by using this method?
It has been replace by a scheme that removes rotational velocity around
the center of mass in the latest releases.

One can even have multiple groups for which the com rotation is removed
(bucky balls in vacuum...)

> www interface or send it to gmx-users-request at gromacs.org.
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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