#include <string.h>
#include "gromacs/commandline/pargs.h"
-#include "gromacs/fileio/tpxio.h"
#include "gromacs/fileio/trxio.h"
#include "gromacs/fileio/xvgr.h"
#include "gromacs/gmxana/gmx_ana.h"
com[m] /= tmass;
}
calc_box_center(ecenterDEF, box, box_center);
- rvec_sub(box_center, com, shift);
+ rvec_sub(com, box_center, shift);
/* Important - while the center was calculated based on a group, we should move all atoms */
for (i = 0; (i < atoms->nr); i++)