{
/* c12 is stored scaled with 12.0 and c6 is scaled with 6.0 - correct for this */
preloadSigma6VdWGapsys[i][s] = 0.5_real * c12 / c6;
- if (preloadSigma6VdWGapsys[i][s] < sigma6VdWGapsys)
- {
- preloadSigma6VdWGapsys[i][s] = sigma6VdWGapsys;
- }
}
else
{
* ((6.5_real * rInv14C - rInv8C) - (13 * rInv13C - 2. * rInv7C)
+ (6.5_real * rInv12C - rInv6C));
- *potential = *potential
- + gmx::selectByMask(((c12s * repulsionShift) - (c6s * dispersionShift)),
- computeValues);
+ potentialQuad = potentialQuad
+ + gmx::selectByMask(((c12s * repulsionShift) - (c6s * dispersionShift)),
+ computeValues);
*force = gmx::blend(*force, forceQuad, computeValues);
*potential = gmx::blend(*potential, potentialQuad, computeValues);
*dvdl = *dvdl + gmx::selectByMask(dvdlQuad, computeValues);
* Correct for this by multiplying with (1/12.0)/(1/6.0)=6.0/12.0=0.5.
*/
sigma6VdWGapsys[i] = half * c12[i] / c6[i];
- if (sigma6VdWGapsys[i]
- < scParams.sigma6VdWGapsys) /* for disappearing coul and vdw with soft core at the same time */
- {
- sigma6VdWGapsys[i] = scParams.sigma6VdWGapsys;
- }
}
else
{