*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2008, The GROMACS development team.
- * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2016, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
/* The wall energy groups are always at the end of the list */
ggid = gid[i]*ngid + ngid - nwall + w;
at = type[i];
- /* nbfp now includes the 6.0/12.0 derivative prefactors */
- Cd = nbfp[ntw[w]+2*at]/6.0;
- Cr = nbfp[ntw[w]+2*at+1]/12.0;
+ /* nbfp now includes the 6/12 derivative prefactors */
+ Cd = nbfp[ntw[w]+2*at]/6;
+ Cr = nbfp[ntw[w]+2*at+1]/12;
if (!((Cd == 0 && Cr == 0) || (egp_flags[ggid] & EGP_EXCL)))
{
if (w == 0)
Fp = Ft + Geps + Heps2;
VV = Yt + Fp*eps;
FF = Fp + Geps + 2.0*Heps2;
- Vd = Cd*VV;
- Fd = Cd*FF;
+ Vd = 6*Cd*VV;
+ Fd = 6*Cd*FF;
/* Repulsion */
nnn = nnn + 4;
Yt = VFtab[nnn];
Fp = Ft + Geps + Heps2;
VV = Yt + Fp*eps;
FF = Fp + Geps + 2.0*Heps2;
- Vr = Cr*VV;
- Fr = Cr*FF;
+ Vr = 12*Cr*VV;
+ Fr = 12*Cr*FF;
V = Vd + Vr;
F = -lamfac*(Fd + Fr)*tabscale;
}