From 88430596f7a9d04d47eb3a2350c0b34e8bd3e47c Mon Sep 17 00:00:00 2001
From: Marcel Stahn <70513124+MtoLStoN@users.noreply.github.com>
Date: Thu, 9 Feb 2023 14:46:13 +0100
Subject: [PATCH] Commandline flage "--alpb" now explicitly activates ALPB.
 (#767)

* Commandline flage "--alpb" now explicitly activates ALPB.
---
 src/prog/main.F90 | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/prog/main.F90 b/src/prog/main.F90
index 200e2dd37..db3814b42 100644
--- 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')