Can you change collective variable range during simulation in Metadynamics ?

23 January 2023 0 8K Report

Hi all,

I am running a metadynamics simulation to understand coordination of Li+ ion, with coordination number as collective variable with range 0 to 6 in colvars in lammps. After running for 250 ns, I realize I just want convergence and energy results for CV range of 2 to 3. Can I now restart my simulation from 250 ns restart file with changed CV limits, or do I need to run simulation from scratch?

Thanks for your time and reply.

Thanks

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