[AMBER] esp charge

From: Rui Chen <rchen6.ualberta.ca>
Date: Fri, 3 Jan 2020 17:49:52 -0700


I am using the following command to calculate the charge of the
ligand: antechamber
-i rui_6058.out -fi gout -o 6058_rep2_pose3.mol2 -fo mol2 -c esp -rn L
How can I know the calculation is successful or not?

Previously I used bcc charge, I got sqm.out file, which I can check the
state of calculation.

I compared the mol2 files generated by these two methods, they are
different, it seems like the command works.

Best regards,
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Received on Fri Jan 03 2020 - 17:00:02 PST
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