diff --git a/ext/ext/y3/erepel_cu1.yaml b/ext/ext/y3/erepel_cu1.yaml index c9c9a0101..bd5772d09 100644 --- a/ext/ext/y3/erepel_cu1.yaml +++ b/ext/ext/y3/erepel_cu1.yaml @@ -106,7 +106,7 @@ FULL_PAIRWISE_INTERACTION: | @sizi@, @dmpi@, @vali@, @ci@, @dix@, @diy@, @diz@, @qixx@, @qixy@, @qixz@, @qiyy@, @qiyz@, @qizz@, @sizk@, @dmpk@, @valk@, @ck@, @dkx@, @dky@, @dkz@, @qkxx@, @qkxy@, - @qkxz@, @qkyy@, @qkyz@, @qkzz@, + @qkxz@, @qkyy@, @qkyz@, @qkzz@, e, pgrad); if CONSTEXPR (do_a) diff --git a/include/tinker9.h b/include/tinker9.h index 570c68425..887ec692a 100644 --- a/include/tinker9.h +++ b/include/tinker9.h @@ -5,8 +5,8 @@ /// \addtogroup general /// \{ #define TINKER9_VERSION_MAJOR 1 -#define TINKER9_VERSION_MINOR 3 -#define TINKER9_VERSION_PATCH 1 +#define TINKER9_VERSION_MINOR 4 +#define TINKER9_VERSION_PATCH 0 /// \} // clang-format off @@ -28,7 +28,7 @@ " ### ### ""\n" \ " ### Tinker9 -- Software Tools for Molecular Design ###""\n" \ " ## ##""\n" \ -" ## Version 1.3.1 November 2022 ##""\n" \ +" ## Version 1.4.0 February 2023 ##""\n" \ " ## ##""\n" \ " ## Copyright (c) Zhi Wang & the Ponder Lab ##""\n" \ " ### All Rights Reserved ###""\n" \