if you are directly passing the solvated trajectory to MMPBSA.py, don't
forget to use -sp <solvated_trajectory>.prmtop
On Saturday, 27 February 2021, Ayesha Fatima <ayeshafatima.69.gmail.com>
wrote:
> Dear all,
> I have a query regarding the above subject.
> I prepared my solvated and unsolvated complex and other required files for
> simulation. the simulation ran fine. Now when i want to calculate the
> mmpbsa, the error comes for the difference in number of atoms between
> topology and trajectory files. my simulation generated the .nc trajectory
> and used the MMPBSA.py script for calculation. I have started the
> simulation again but it will take some time now.
> Is there a workaround?
> Thank you
> Regards
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Received on Sat Feb 27 2021 - 02:00:02 PST
