}
}
+ if (ir->coulombtype == eelSWITCH || ir->coulombtype == eelSHIFT)
+ {
+ sprintf(err_buf,
+ "Explicit switch/shift coulomb interactions cannot be used in combination with a secondary coulomb-modifier.");
+ CHECK( ir->coulomb_modifier != eintmodNONE);
+ }
+ if (ir->vdwtype == evdwSWITCH || ir->vdwtype == evdwSHIFT)
+ {
+ sprintf(err_buf,
+ "Explicit switch/shift vdw interactions cannot be used in combination with a secondary vdw-modifier.");
+ CHECK( ir->vdw_modifier != eintmodNONE);
+ }
+
if (ir->coulombtype == eelSWITCH || ir->coulombtype == eelSHIFT ||
ir->vdwtype == evdwSWITCH || ir->vdwtype == evdwSHIFT)
{
if (ir->rcoulomb_switch/ir->rcoulomb < 0.9499)
{
real percentage = 100*(ir->rcoulomb-ir->rcoulomb_switch)/ir->rcoulomb;
- sprintf(warn_buf, "The switching range for should be 5%% or less (currently %.2f%% using a switching range of %4f-%4f) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = %g.",
+ sprintf(warn_buf, "The switching range should be 5%% or less (currently %.2f%% using a switching range of %4f-%4f) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = %g.",
percentage, ir->rcoulomb_switch, ir->rcoulomb, ir->ewald_rtol);
warning(wi, warn_buf);
}