Skip to content

atomistica standalone: potential bug in sliding_p #41

@threich

Description

@threich

I think there is an error in the original paper of the barostat in the formula for the damping parameter gamma (equation 4):
Instead of
,
gamma should be given by
.

If this is true, we should change the code accordingly (line 402 in src/standalone/sliding_p.f90). I might be wrong though.

Here's my reasoning:
The equation of motion for the damped harmonic oscillator (equation 2 in the paper) without external force and vanishing F_int is given by

Critical damping occurs here for the condition (see e.g. wikpedia and I also checked the standard textbook Demtröder 1 )

yielding the expression above.

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions