Hello,
I am using ante-MMPBSA.sh to prepare the input files for MMGBSA/PBSA
calculations using the following command:
ante-MMPBSA.py -p complex_6059_2_20.prmtop -c com.top -r rec.top -l lig.top
-s ':Na+,Cl-,WAT' -n ':433' --radii=mbondi3
What's the purpose of setting radii=mbondi3? I tried to run the calculation
without "radii=mbondi3" and I got error.
Best regards,
Rui
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Received on Sat Feb 01 2020 - 13:30:02 PST
