With twin-range cut-offs, atoms which are both frozen and constrained
would experience very large or NaN forces, leading to constraint
warnings and errors.
Fixes #1639.
Change-Id: I1871a87054fec1149c9ed75872451df79a8ac2d2
{
xp[i][d] = state->x[i][d] + fac*f_lr[i][d]*md->invmass[i];
}
{
xp[i][d] = state->x[i][d] + fac*f_lr[i][d]*md->invmass[i];
}
+ else
+ {
+ xp[i][d] = state->x[i][d];
+ }
}
}
constrain(NULL, FALSE, FALSE, constr, idef, ir, NULL, cr, step, 0, 1.0, md,
}
}
constrain(NULL, FALSE, FALSE, constr, idef, ir, NULL, cr, step, 0, 1.0, md,