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View Code? Open in Web Editor NEWPermutationally invariant networks for enhanced sampling (PINES)
License: MIT License
Permutationally invariant networks for enhanced sampling (PINES)
License: MIT License
use standard print arg=pines.*
option to write pines. See issue #16.
Use plumed driver --plumed --mf_xtc
without passing --pdb.
Require documentation on parameters supported by pines
CV.
It may be better to separate the processing of PDB to a separate helper function.
For certain switching function parameters, output files written by using writepinestraj and print to colvar
. Potential instability due to precision.
Helper code and parameterization process for rational switching function are needed.
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