continuation

A continuation task allows you begin the run from an already prepared system state, represented by PDB, PSF, and XSC files.

For example, to begin a run from a state represented by my_6pti.psf, my_6pti.pdb, and my_6pti.xsc, your first task would look like this:

tasks:
- continuation:
    psf: my_6pti.psf
    pdb: my_6pti.pdb
    xsc: my_6pti.xsc

All three of these files are required, and they should all correspond to the same state.

Note

If any of the specified files reside outside the current working directory, Pestifer will automatically copy them into the CWD before registering them. This ensures that subsequent tasks — which write their outputs alongside the current state files — always operate within a single directory, which is important for multi-pass workflows where the input state was produced in a different directory.