Dear Amber users and Developers,
I have modifying the following script from TI tutorial to include an equilibration step at the end of each lambda window. Since I'm still a beginner in bash scripting, only way I figured out to do this was by overwriting the linked restart file from tleap preparation phase. I appreciate any of you could suggest a way to do this without overwriting approach.
FYI: I have changed the 'windows' file which takes in a sequence and output lambda window folders into a string array approach.
Thank you very much,
Senal
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Received on Tue Nov 24 2020 - 13:00:05 PST
