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')