Hi Amannpreet,
Your log reads "PrmtopError: Complex nres !=
receptor nres + ligand nres".
Check carefully if your complex residue number equal to receptor residue number + ligand residue number from the respective prmtop file.
If you used ante-MMPBSA.py to extract those check carefully the stripping phase of the complex, receptor and ligand prmtop generation.
Best,
Satyajit
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________________________________
From: AMANPREET KAUR via AMBER <amber.ambermd.org>
Sent: Monday, June 19, 2023 10:31:16 AM
To: amber.ambermd.org <amber.ambermd.org>
Subject: [AMBER] Error while running mmpbsa
Hlo
I am running mmpbsa in amber 20 using the following command
*MMPBSA.py -O -i mmpbsa.in <
http://mmpbsa.in/> -o mmpbsa.out
-cp solv_8e1x_noh.com <
http://solv_8e1x_noh.com/>.prmtop
-rp 8e1x_noh.prmtop -lp 8480_10.3_opt_chim.prmtop -y *nc*
But I am encountering an error which says "PrmtopError: Complex nres !=
receptor nres + ligand nres.
How to rectify this kindly help as I am badly stuck in this.
Thank you.
Regards
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Received on Sun Jun 18 2023 - 22:30:05 PDT
