npt integrator

[jude vishnu]

Dear all,

I wanted to know whether we have to set the values of translational_thermostat_dof,

translational_thermostat_dof,barostat_dof.

What does these things actually do to the npt integrator.
Could some one explain to me briefly?

Regards,

Jude

[Joshua Anderson]

Jude,

I recommend you save and restore these values when you save the final state of the simulation in a file and continue it later in a new process.

To learn more about these quantities, read the publication that derives the integration method.

------

Joshua A. Anderson, Ph.D.

Research Area Specialist, Chemical Engineering, University of Michigan

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