The Ewald correction table for non-bonded interactions was always
extended by change
24595dbb. No this is limited to free-energy
runs only.
*/
const real tableScale = ewald_spline3_table_scale(ic, useCoulombTable, useVdwTable);
+ const bool havePerturbedNonbondeds = (ic.softCoreParameters != nullptr);
+
real tableLen = ic.rcoulomb;
- if (useCoulombTable && tableExtensionLength > 0.0)
+ if (useCoulombTable && havePerturbedNonbondeds && tableExtensionLength > 0.0)
{
/* TODO: Ideally this should also check if couple-intramol == no, but that isn't
* stored in ir. Grompp puts that info into an opts structure that doesn't make it into the tpr.