diff --git a/examples/gcmc/in.gcmc.h2o b/examples/gcmc/in.gcmc.h2o index 8e408c135b7dad6c56e5b1247ed658f6f818fbee..f689711c2147a621e3937948df7d7bb494135587 100644 --- a/examples/gcmc/in.gcmc.h2o +++ b/examples/gcmc/in.gcmc.h2o @@ -73,7 +73,7 @@ reset_timestep 0 # gcmc variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans) -fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol & +fix mygcmc h2o gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol & h2omol tfac_insert ${tfac} group h2o shake wshake # atom counts