Commandline flage "--alpb" now explicitly activates ALPB. (#767)

* Commandline flage "--alpb" now explicitly activates ALPB.
grimme-lab · Feb 9, 2023 · 8843059 · 8843059
1 parent 9f0c28c
commit 8843059
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/src/prog/main.F90 b/src/prog/main.F90
@@ -1532,6 +1532,7 @@ subroutine parseArguments(env, args, inputFile, paramFile, accuracy, lgrad, &
 
       case('--alpb')
          call args%nextArg(sec)
+         call set_gbsa(env, 'alpb', 'true')
          if (allocated(sec)) then
             call set_gbsa(env, 'solvent', sec)
             call args%nextArg(sec)
@@ -1545,7 +1546,7 @@ subroutine parseArguments(env, args, inputFile, paramFile, accuracy, lgrad, &
                end if
             end if
          else
-            call env%error("No solvent name provided for GBSA", source)
+            call env%error("No solvent name provided for ALPB", source)
          end if
 
       case('--cosmo')