Frictioncoeffient in lammps?

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Sa Ja

Dear Sanchari,

I want to calculate friction coefficient for water in cnt, too. do you use lammps? for water in cnt which software do you use? and the papers as your resources?

maybe we could help each other.

thanks

I use lammps too. my problem is creating geometry! as i read in the papers we should fill the cnt with water molecules with constant density. did you do this step?how?

Sanchari Bhattacharjee

i am using packmol to make geometry.the geometry was made but analysing properties are difficult

for friction coefficient i wrote a script but it has some problems. because i think my geometry of cnt and water in it is not correct.

the geometry can easily be made using packmol...try with packmol only u need two pdb files

1.water.pdb

2.carbonnanotube.pdb(that can made in vmd)

yes,i try with packmol, and after that i use vmd and topotools for getting data file (for use in lammps script) but it didn't give me the charge of atoms and bonds!!

could you please give me one example of your packmol scripts?

Thanks

i write a script. but as i said before my problem is the geometry(cnt and water in it). I use packmol. but when i want to get data (for lammps) using topotools in vmd it doesn't give me the angles and charge of hydrogen and oxygen atoms(i attached the data file). do you have any suggestion?

i didn't work with tcl up to now. you mean that after creating a pdb file with packmol i should run this tcl script in vmd topo tools?

thank you very much for your answers.

yes.once you gt the output pdb file from packmol ,load that pdb file in vmd then use tk console to run tcl file.u will get all bonds,angles etc