[gmx-users] editconf

[Berk Hess]

> > 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

No.
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:
  calc_xcm(x,isize,index,atoms->atom,xcm,FALSE);
  for(i=0; i<natoms; i++)
    rvec_dec(x[i],xcm);

Berk.

_________________________________________________________________
Play online games with your friends with MSN Messenger 
http://messenger.msn.nl/