diff --git a/src/fix_shake.cpp b/src/fix_shake.cpp index 057797b13a..82c4206ac5 100644 --- a/src/fix_shake.cpp +++ b/src/fix_shake.cpp @@ -283,7 +283,7 @@ void FixShake::init() // cannot use with minimization since SHAKE turns off bonds // that should contribute to potential energy - if (update->whichflag == 1) + if (update->whichflag == 2) error->all("Fix shake cannot be used with minimization"); // error if npt,nph fix comes before shake fix