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[lammps-users] Angular velocity for calculation of rotational density of state function
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[lammps-users] Angular velocity for calculation of rotational density of state function


From: Arif Abdullah Rokoni <abdullah5687@...24...>
Date: Fri, 25 Aug 2017 12:22:47 -0400

Dear LAMMPS users

I am trying to calculate entropy from MD simulation using lammps software. For that, I need to know the angular velocity and principle moment of inertia for each molecules. I am using TIP4P-Ew rigid water model, with atom style full. Is it possible to calculate angular velocity of each molecule or dump the angular velocity using lammps? I looked at the manual and found I need to change atom style from full to body. Do I need to the data file for that?
I also tried to use thus:
"compute cc1 all chunk/atom molecule"
But looks like style "molecules" is not appropriate for my case.

It will be great if someone can assist me on that. Thank you very much.

Best Regards
Arif Abdullah Rokoni

Complex Fluids and Multiphase Transport Lab, Science Center
Mechanical Engineering and Mechanics Department
Drexel University