warning_error(wi, warn_buf);
}
+ if (ir->implicit_solvent != eisNO)
+ {
+ warning_error(wi, "Implicit solvent is not (yet) supported with the with Verlet lists.");
+ }
+
if (ir->nstlist <= 0)
{
warning_error(wi, "With Verlet lists nstlist should be larger than 0");
/* IMPLICIT SOLVENT */
if (ir->coulombtype == eelGB_NOTUSED)
{
- ir->coulombtype = eelCUT;
- ir->implicit_solvent = eisGBSA;
- fprintf(stderr, "Note: Old option for generalized born electrostatics given:\n"
- "Changing coulombtype from \"generalized-born\" to \"cut-off\" and instead\n"
- "setting implicit-solvent value to \"GBSA\" in input section.\n");
+ sprintf(warn_buf, "Invalid option %s for coulombtype",
+ eel_names[ir->coulombtype]);
+ warning_error(wi, warn_buf);
}
if (ir->sa_algorithm == esaSTILL)