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Other options (pending user feedback and feasibility studies)
LAMMPS
TINKER, TINKER+, HIPPO
Desmond
NAMD
Wishlist
Monte Carlo engines
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Non-bonded potentials
Lennard-Jones
“Lennard-Jones-like” (14-7)
Buckingham (Exp-6)
Mie
Electrostatics
Do we need to care about anything more than storing the partial charges?
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As such, the primary interface will be from the system object to various formats and objects, not the opposite direction. While it may be possible in the futureBy contrast, reading input files is not a primary intended featuredesired feature, but is a low priority.
Important details about how molecular simulations are executed are not in scope. The OpenFF System object will fully describe the structure of the potential energy function energies, but not how to calculate it in the context of a molecular simulation, i.e. propagating a molecular dynamics trajectory. For example, the choices of barostat, timestep, and ensemble are left to the researcher.
Internal data structures will be remarkably general, but not infinitely so. The primary use cases will be in the domain of computational biophysics, specifically implementing the SMIRNOFF format at the molecular scale. A number of scientifically interesting systems will not be supported initially, although efforts will be made to avoiding prohibiting future extensions to do so. Thing includes things like coarse-grained models, multi-body potentials, anisotropic pair potentials, and rigid body.
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