Skip to content

For the output result of CVHD with colvars module , how to obtain the value of global collective variable(cv) η according to the paper,whose title is 'Merging metadynamics into hyperdynamics: accelerated molecular simulations Reaching time scales from microseconds to seconds' #662

Description

@12jscvb

Hello! everyone , I am new to CVHD. I encounter some difficult problems, may I ask you for advice? (The attachment is the out.colvars.traj file)

The out.colvars.traj file obtained by lammps running the CVHD method through the modified colvars module, the first line of the content is 'step', 'coord', and 'E_hd'. I originally thought that the 'coord' parameter represented the global collective variable(cv) η mentioned in the paper, but I found that its value gradually increased from e-01 to e+02 . What is the explanation of the coord parameter? How does this parameter relate to the global collective variable η mentioned in the paper? (or how to get the η value)

Thank you very much for help!
1.txt

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