{
if((c6[i] > 0) && (c12[i] > 0))
{
- sigma6[i] = c12[i]/c6[i];
- sigma2[i] = pow(c12[i]/c6[i],1.0/3.0);
+ /* The c6 & c12 coefficients now contain the constants 6.0 and 12.0, respectively.
+ * Correct for this by multiplying with (1/12.0)/(1/6.0)=6.0/12.0=0.5.
+ */
+ sigma6[i] = 0.5*c12[i]/c6[i];
+ sigma2[i] = pow(0.5*c12[i]/c6[i],1.0/3.0);
/* should be able to get rid of this ^^^ internal pow call eventually. Will require agreement on
what data to store externally. Can't be fixed without larger scale changes, so not 4.6 */
if (sigma6[i] < sigma6_min) { /* for disappearing coul and vdw with soft core at the same time */