diff --git a/scripts/partial_tempering.sh b/scripts/partial_tempering.sh index 199281f20b7f70bb10285c80c41c66ff0806880c..1fff2229a3f6e989dfcea92a888d05ab97c12eba 100755 --- a/scripts/partial_tempering.sh +++ b/scripts/partial_tempering.sh @@ -35,6 +35,9 @@ plumed partial_tempering \$scale < processed.top > topol\$i.top WARNING: It's not very robust and there might be force-field dependent issues! A few tests are strongly suggested. +WARNING: This script only works if the `awk` command in your system corresponds to +GNU awk. `mawk`, that is the default on Ubuntu 19, does not work correctly. + 1. Compare partial_tempering with scale=1.0 to non-scaled force field. E.g. grompp -o topol-unscaled.tpr grompp -pp