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Mehtap Isik authored Aug 6, 2024
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# Automation scripts for preparing or running multiple systems at once
# Automation scripts for preparing or running multiple systems

The scripts in this folder are designed to prepare or run multiple systems at once. Typically we wanted to prepare systems of all 6 ligands and 3 replicates for a selected condition and protocol at once and used these scripts for manipulating a group of system directories at once.
The scripts in this folder are designed to prepare or run multiple systems at once. Typically we wanted to prepare systems of all 6 ligands and 3 replicates for a selected condition and protocol at once.
So we used these scripts to manipulate a group of system directories at once.

Please note that these scripts are collected in this folder for tidiness. Their original location for execution is one folder up (`../`). Before using them please remember to copy all of them one directory up to ensure the relative paths in the scripts function correctly.
Please note that these scripts are collected in this folder for tidiness. Their original location for execution is the main directory, one folder up (`../`). Before using them please remember to move all of them into the main directory (`fe_calcs_with_3_mg/`) to ensure the relative paths in the scripts function correctly.

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