[AMBER] Help in amber TI automation script

From: Delwakkada Liyanage, Senal Dinuka <sdd313.msstate.edu>
Date: Tue, 24 Nov 2020 20:29:52 +0000

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,


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Received on Tue Nov 24 2020 - 13:00:05 PST
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