Dear sir,
I used CHARMM-GUI with the AMBER force field to generate a series of simulation files. After performing MD, I prepared to conduct MM-PBSA analysis on the results. However, when using ante-MMPBSA.py, I encountered an error: “Creating complex topology failed!”
The code I used is as follows. The step5_input.parm7 file was generated by CHARMM-GUI. I removed the CMAP section from it because I saw in a tutorial that CMAP might interfere with subsequent energy analysis:
ante-MMPBSA.py -p step5_input.parm7 -c com.prmtop -r rec.prmtop -l lig.prmtop -s :WAT -n :401 --radii mbondi2
The error occurred
Stripping :WAT (solvent) from original topology, output is com.prmtop
Error: Creating complex topology failed!
I will appreciate it if you could help me solve the problem.
Thank you again!
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Received on Mon Mar 10 2025 - 01:30:02 PDT
