[AMBER] atom number difference in topology and simulated trajectory

From: Ayesha Fatima <ayeshafatima.69.gmail.com>
Date: Sat, 27 Feb 2021 16:10:20 +0800

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
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Received on Sat Feb 27 2021 - 00:30:02 PST
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