[gmx-users] editconf

Berk Hess gmx3 at hotmail.com
Fri Apr 23 10:27:01 CEST 2004

> > 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

editconf -center centers on the center of geometry, not the center of mass.

The bug has been fixed in the cvs.
So you could get the cvs version.

Or fix the bug by hand in src/gmxlib/princ.c
At the beginning of orient_princ before the principal_comp call
you need to add:
  for(i=0; i<natoms; i++)


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