int i,j,nmol,type,mb,mt,a_offset,cg,mol,ftype,nra;
real qS,alpha;
int aS,aN=0; /* Shell and nucleus */
- int bondtypes[] = { F_BONDS, F_HARMONIC, F_CUBICBONDS, F_POLARIZATION, F_WATER_POL };
+ int bondtypes[] = { F_BONDS, F_HARMONIC, F_CUBICBONDS, F_POLARIZATION, F_ANHARM_POL, F_WATER_POL };
#define NBT asize(bondtypes)
t_iatom *ia;
gmx_mtop_atomloop_block_t aloopb;
case F_HARMONIC:
case F_CUBICBONDS:
case F_POLARIZATION:
+ case F_ANHARM_POL:
if (atom[ia[1]].ptype == eptShell) {
aS = ia[1];
aN = ia[2];
shell[nsi].k += ffparams->iparams[type].cubic.kb;
break;
case F_POLARIZATION:
+ case F_ANHARM_POL:
if (!gmx_within_tol(qS, atom[aS].qB, GMX_REAL_EPS*10))
gmx_fatal(FARGS,"polarize can not be used with qA(%e) != qB(%e) for atom %d of molecule block %d", qS, atom[aS].qB, aS+1, mb+1);
shell[nsi].k += sqr(qS)*ONE_4PI_EPS0/