[AMBER] question about Tleap

From: Rui Chen <rchen6.ualberta.ca>
Date: Mon, 16 Dec 2019 11:19:27 -0700


I am using the attached script to prepare all the topology files to run
MMGBSA. Is this script correct? After I generate the complex topology file,
the receptor topology file, I used VMD to check. I realized both of the
complex and receptor topology files have one more atom than the original
PDB files. I could figure it out why it happens. I also attach the
complex.pdb, receptor.pdb here.

Looking forward to hearing from you. Thank you.

Best regards,

AMBER mailing list

Received on Mon Dec 16 2019 - 10:30:01 PST
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