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Fixed typos in create_simulation.py
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maykcaldas authored Feb 19, 2025
1 parent 265a5d6 commit 9fee266
Showing 1 changed file with 8 additions and 8 deletions.
16 changes: 8 additions & 8 deletions mdcrow/tools/base_tools/simulation_tools/create_simulation.py
Original file line number Diff line number Diff line change
Expand Up @@ -21,22 +21,22 @@ def _prompt_summary(self, query: str):
raise ValueError("No language model provided at ModifyScriptTool")

prompt_template = (
"You're an expert programmer and in molecular dynamics. "
"You're an expert in programming and in molecular dynamics. "
"Your job is to make a script to make a simulation "
"in openmm. "
"Youre starting point is a base script that runs a protein on its own. "
"The protein itself doesnt require more preperation. "
"Your starting point is a base script that runs a protein on its own. "
"The protein itself doesn't require more preparation. "
"The forcefields, integrator, and constraints are already set up for you. "
"You need to add lines to fullfill the user requirement. "
"You need to add lines to fulfill the user requirement. "
"Your answer has to be the modified script. "
"Your answer should be a python script. "
"Dont use ''' to comment out the code, use # instead. "
"Don't use ''' to comment out the code; use # instead. "
"Describe your thoughts and changes before you start writing the script. "
"The script will be rum as it is, so make it completely. "
"The format should be as follows: "
"THOUGHTS: (Your thoughts as an openmm expert with the base "
"script and the query) \n"
"CHANGES:(what modifications youre doing to the script)\n "
"CHANGES:(what modifications you're doing to the script)\n "
"SCRIPT: (The COMPLETE modified script)\n "
"FINAL THOUGHTS: (Optional, Any final thoughts or comments\n "
"you have about the script\n "
Expand Down Expand Up @@ -64,8 +64,8 @@ class ModifyScriptInput(BaseModel):
query: str = Field(
...,
description=(
"simulation required by the user.You MUST "
"specify the objective, requirements of the simulation as well "
"simulation required by the user. You MUST "
"specify the objective, and requirements of the simulation as well "
"as on what protein you are working."
),
)
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