Hi,
As the error message says, can you tell us the total number of atoms in
your receptor, ligand, and both combined?
On Saturday, June 17, 2023, AMANPREET KAUR via AMBER <amber.ambermd.org>
wrote:
> Hy
> I am running mmpbsa in amber 21 using the 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 trajectory.mdcrd*
>
> but I am encountering an error which says "Complex natom != receptor
> natom + ligand natom"
> How to rectify this kindly help as I am badly stuck in this from the past
> few months.
> Thank you.
> Regards
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Received on Sat Jun 17 2023 - 03:30:02 PDT
