diff --git a/examples/USER/tally/in.force b/examples/USER/tally/in.force index 29e0c6d4b7..bbe76a543e 100644 --- a/examples/USER/tally/in.force +++ b/examples/USER/tally/in.force @@ -25,6 +25,9 @@ neighbor 2.0 bin fix 1 all shake 0.0001 20 0 b 1 a 1 fix 2 all nvt temp 300.0 300.0 100.0 +# make certain that shake constraints are satisfied +run 0 post no + group one molecule 1 2 # the following section shows equivalences between using the force/tally compute and other computes and thermo keywords diff --git a/examples/USER/tally/in.pe b/examples/USER/tally/in.pe index 37bd18dc58..c6228cebd0 100644 --- a/examples/USER/tally/in.pe +++ b/examples/USER/tally/in.pe @@ -25,6 +25,9 @@ neighbor 2.0 bin fix 1 all shake 0.0001 20 0 b 1 a 1 fix 2 all nvt temp 300.0 300.0 100.0 +# make certain that shake constraints are satisfied +run 0 post no + group oxy type 1 group hyd type 2 diff --git a/examples/USER/tally/in.stress b/examples/USER/tally/in.stress index cf848a3737..03fd7142ae 100644 --- a/examples/USER/tally/in.stress +++ b/examples/USER/tally/in.stress @@ -25,6 +25,9 @@ neighbor 2.0 bin fix 1 all shake 0.0001 20 0 b 1 a 1 fix 2 all nvt temp 300.0 300.0 100.0 +# make certain that shake constraints are satisfied +run 0 post no + group one molecule 1 2 # the following section shows equivalences between using the stress/tally compute and other computes and thermo keywords