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Update README.md with states and cache classes
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andrrizzi authored Feb 7, 2017
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Expand Up @@ -22,6 +22,19 @@ This repository contains a number of additional integrators for OpenMM in `openm

The `openmmtools.testsystems` module contains a large suite of test systems---including many with simple exactly-computable properties---that can be used to test molecular simulation algorithms

## States

The module `openmmtools.states` contains classes to maintain a consistent state of the simulation.
- `ThermodynamicState`: Represent and manipulate the thermodynamic state of OpenMM `System`s and `Context`s.
- `SamplerState`: Represent and cache the state of the simulation that changes when the `System` is integrated.
- `CompoundThermodynamicState`: Extend the `ThermodynamicState` to handle parameters other than temperature and pressure through the implementations of the `IComposableState` abstract class.

## Cache

The module `openmmtools.cache` implements a shared LRU cache for `Context` objects that tries to minimize the number of `Context` in memory at the same time.
- `LRUCache`: A simple LRU cache with a dictionary-like interface. It supports a maximum capacity and expiration.
- `ContextCache`: A LRU cache for OpenMM `Context` objects.

## OpenMM testing scripts

`scripts/` contains a script that may be useful in testing your OpenMM installation is installed:
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