avoid warning about group all
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@ -73,7 +73,7 @@ reset_timestep 0
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# gcmc
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variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans)
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fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol &
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fix mygcmc h2o gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol &
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h2omol tfac_insert ${tfac} group h2o shake wshake
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# atom counts
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