diff --git a/patches/README.md b/patches/README.md new file mode 100644 index 0000000..95222f2 --- /dev/null +++ b/patches/README.md @@ -0,0 +1,10 @@ +# Apply the patch for sander + +The patch `qmhub_at23.patch` only applies to AmberTools23. + +```bash +tar xf AmberTools23.tar.bz2 +cd amber22_src +curl -OL https://raw.githubusercontent.com/panxl/qmhub/master/patches/qmhub_at23.patch +patch -p1 < qmhub_at23.patch +``` diff --git a/patches/qmhub_at23.patch b/patches/qmhub_at23.patch index 9c0609a..61532f8 100644 --- a/patches/qmhub_at23.patch +++ b/patches/qmhub_at23.patch @@ -1064,3 +1064,18 @@ index c8b69a73..f9c5a571 100644 end if end do +diff --git a/AmberTools/src/sander/sander.F90 b/AmberTools/src/sander/sander.F90 +index d0b97a37..22e867da 100644 +--- a/AmberTools/src/sander/sander.F90 ++++ b/AmberTools/src/sander/sander.F90 +@@ -1468,8 +1468,8 @@ subroutine sander() + #endif + if ( qmmm_nml%qm_pme ) then + if (master) then +- write(6,*)"ERROR: qm_pme must be false in the &qmmm namelist", & +- & " when using the ab initio composite Ewald method" ++ write(6,*) 'ERROR: qm_pme must be false in the &qmmm namelist & ++ &when using the ab initio composite Ewald method' + end if + end if + end if