[gmx-users] editconf

[David]

On Thu, 2004-04-22 at 18:05, Isabella Daidone wrote:
> > 
> > No, it is not.
> > But I just noticed there is a bug in the -princ option of editconf.
> > The routine principal_comp does not center, so this should have
> > been done before, but it is not.
> > 
> But is it correct that in principal, the inertia axes should be calculated
> with respect to the center of mass?
> Since there is this bug and since I need the correct aligment of the axes,
> what should I do?
> Is there a way to center the center of mass of the system onto the
> cartesian origin?
yes, also with editconf, but in multiple steps
editconf -center 0 0 0
editconf -princ

> Grazie
> Isabella
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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