A Problem with fix evaporate command

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1

Hi all,

I am using this input file to model the IPA evaporation. In this system, I have a polymer called Nafion and Pt as the substrate. I used fix evaporate command to remove the IPA molecules from this system. However, the polymer molecules are also disappeared from the system (please see the attached pics).
Does anyone know where the problem is?
Thanks,
Atefeh

variable Ts equal 300.0
variable Ts_end equal 300.0
variable dt equal 0.001
variable Tdamp equal 1000dt #10dt #

----------------- Initialize Simulation ---------------------

units metal
dimension 3
boundary p p f
processors * * 1
atom_style full

read_data data.data
#read_restart data1.restart.1000000

Beginning.PNG

End of the Evaporation.PNG

2

That’s a very complicated script.

a) are you sure the group IPA used for fix evaporate does
not include molecules that are disappearing?

b) are you sure that it is fix evaporate that is removing them?

© are you sure the region you are using with fix evaporate
does not include the polymers?

Seem like visualizing intermediate steps could help understand
all of these Qs.

Steve