trying to pull a CNT tube

Thanks Steve. After much pondering i found out that i was unfixing the NVE ensemble i was using before
pulling the tubes. I have some doubt regarding this. If i am maintaining the ensemble my procedure is
successful, but let me suppose i am just moving some atoms and integrating the Newtons equations, even then
the rest of the structure should respond to the pull as there is potential model defined among them and the atoms
have some predefined velocities or zero velocities (0 K temperature). In reality this is not happening in the code.
Can you tell me if i am wrong?

Thanks,
Rohit.

the

From: rohit p <[email protected]…24…>
Date: Thu, Jan 19, 2012 at 12:20 PM
Subject: Re: [lammps-users] trying to pull a CNT tube
To: Steve Plimpton <[email protected]>

Thanks Steve. After much pondering i found out that i was unfixing the NVE ensemble i was using before
pulling the tubes. I have some doubt regarding this. If i am maintaining the ensemble my procedure is
successful, but let me suppose i am just moving some atoms and integrating the Newtons equations, even then
the rest of the structure should respond to the pull as there is potential model defined among them and the atoms
have some predefined velocities or zero velocities (0 K temperature). In reality this is not happening in the code.
Can you tell me if i am wrong?

If you don’t time integrate atoms, they don’t move. Whether the resulting simulation is meaningful is up to how you set up your system.

Axel