* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out http://www.gromacs.org.
*/
-#include "config.h"
+#include "gmxpre.h"
#include <assert.h>
#include <math.h>
#include <sys/types.h>
-#include "typedefs.h"
+#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/math/units.h"
-#include "macros.h"
+#include "gromacs/legacyheaders/macros.h"
#include "gromacs/math/vec.h"
-#include "coulomb.h"
+#include "gromacs/legacyheaders/coulomb.h"
#include "calc_verletbuf.h"
#include "../mdlib/nbnxn_consts.h"
inv_mass += coeff*coeff/m_aj;
}
vsite_m[a1] = 1/inv_mass;
+ /* Correct for loop increment of i */
+ i += j - 1 - NRAL(ft);
break;
default:
/* Use the mass of the lightest constructing atom.