radii=mbondi3 sets the PBradii according to mbondi3. Its mandatory to
define PBradii for mmpbsa and mmgbsa calculations.
On Sunday, February 2, 2020, Rui Chen <rchen6.ualberta.ca> wrote:
> 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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>
--
Best Regards
Elvis Martis
Mumbai.
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Received on Sat Feb 01 2020 - 19:00:01 PST
