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Update README.md (#170)
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CharlesCNorton authored Feb 19, 2025
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MDCrow is a LLM-agent based toolset for Molecular Dynamics.
MDCrow is an LLM-agent based toolset for Molecular Dynamics.
It's built using Langchain and uses a collection of tools to set up and execute molecular dynamics simulations, particularly in OpenMM.


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## Usage
The next step is to set up your API keys in your environment. An API key for LLM provider is necessary for this project. Supported LLM providers are OpenAI, TogetherAI, Fireworks, and Anthropic.
The next step is to set up your API keys in your environment. An API key for an LLM provider is necessary for this project. Supported LLM providers are OpenAI, TogetherAI, Fireworks, and Anthropic.
Other tools require API keys, such as paper-qa for literature searches. We recommend setting up the keys in a .env file. You can use the provided .env.example file as a template.
1. Copy the `.env.example` file and rename it to `.env`: `cp .env.example .env`
2. Replace the placeholder values in `.env` with your actual keys
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Note: to distinguish Together models from the rest, you'll need to add "together\" prefix in model flag, such as `agent = MDCrow(model="together/meta-llama/Meta-Llama-3.1-70B-Instruct-Turbo")`

## LLM Providers
By default, we support LLMs through OpenAI API. However, feel free to use other LLM providers. Make sure to install the necessary package for it. Here's list of packages required for alternative LLM providers we support:
By default, we support LLMs through OpenAI API. However, feel free to use other LLM providers. Make sure to install the necessary package for it. Here's a list of packages required for alternative LLM providers we support:
- `pip install langchain-together` to use models from TogetherAI
- `pip install langchain-anthropic` to use models from Anthropic
- `pip install langchain-fireworks` to use models from Fireworks
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