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another attempt
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daico007 committed Feb 22, 2024
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Expand Up @@ -46,17 +46,25 @@ Depending on the type of simulation performed, this ranges from:
* etc.

With these driving goals for `GMSO`, the following features are enabled:


#. **Supporting a variety of models** in the molecular simulation/computational
chemistry community:
No assumptions are made about an interaction site
representing an atom or bead, instead these can be atomistic,
united-atom/coarse-grained, polarizable, and other models!


#. **Greater flexibility for exotic potentials**: The `AtomType` (and analogue
classes for intramolecular interactions) uses `sympy <https://www.sympy.org>`_ to store any
potential that can be represented by a mathematical expression.


#. **Adaptable for new engines**: by not being designed for
compatibility with any particular molecular simulation engine or ecosystem,
it becomes more tractable for developers in the community to add glue for


engines that are not currently supported.
#. **Compatibility with existing community tools**: No single molecular simulation
tool will ever be a silver bullet, so ``GMSO`` includes functions to convert
Expand All @@ -67,6 +75,8 @@ With these driving goals for `GMSO`, the following features are enabled:
* `OpenMM`
* `mBuild`
* more in the future!


#. **Native support for reading and writing many common file formats**: We natively have support for:
* `XYZ`
* `GRO`
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