+ /* Check if there is a FEP lambda dimension. */
+ for (int l = 0; l < awhParams->awhBiasParams[k].ndim; l++)
+ {
+ if (awhParams->awhBiasParams[k].dimParams[l].eCoordProvider == eawhcoordproviderFREE_ENERGY_LAMBDA)
+ {
+ haveFepLambdaDim = true;
+ break;
+ }
+ }
+ }
+
+ if (haveFepLambdaDim && awhParams->nstSampleCoord % ir->nstcalcenergy != 0)
+ {
+ opt = "awh-nstsample";
+ auto message = formatString(
+ "%s (%d) should be a multiple of nstcalcenergy (%d) when using AWH for sampling an "
+ "FEP lambda dimension",
+ opt.c_str(), awhParams->nstSampleCoord, ir->nstcalcenergy);
+ warning_error(wi, message);