diff --git a/patches/namd-2.8.config b/patches/namd-2.8.config index 3bef46c3c5a3bd83f44e12caf867f063f2b40df4..991290087a4827c57884b42ffb6e5702961f2eed 100644 --- a/patches/namd-2.8.config +++ b/patches/namd-2.8.config @@ -6,7 +6,8 @@ function plumed_preliminary_test(){ } function plumed_patch_info(){ - echo "" + echo "WARNING: NAMD does not currently take into account virial contributions" + echo "from PLUMED. Please use constant volume simulations only" echo "" echo "For more information on NAMD you should visit http://www.ks.uiuc.edu/Research/namd/" } diff --git a/patches/namd-2.9.config b/patches/namd-2.9.config new file mode 100644 index 0000000000000000000000000000000000000000..991290087a4827c57884b42ffb6e5702961f2eed --- /dev/null +++ b/patches/namd-2.9.config @@ -0,0 +1,13 @@ + + +function plumed_preliminary_test(){ +# check if the README.txt contains the word NAMD + grep -q NAMD README.txt 1>/dev/null 2>/dev/null && test -f */Make.config +} + +function plumed_patch_info(){ + echo "WARNING: NAMD does not currently take into account virial contributions" + echo "from PLUMED. Please use constant volume simulations only" + echo "" + echo "For more information on NAMD you should visit http://www.ks.uiuc.edu/Research/namd/" +}