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Mehtap Isik
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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 | ||
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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. | ||
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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. |