Dear Users,
I have gone through the tutorials provided in ambermd page on MMPBSA.py.
For the case of protein-ligand complex, they told that we have to model the
system as like protein-protein complex. I think the example doesn't contain
any important metal ion at its active site that needs special treatment as
in our case. So, my concern is that if my loaded force field contains the
necessary parameters for the metal ion and sufficient for the preparation
of topology as well as coordinate files for the complex, do I need any
separate modelling of the metal site?
with regards,
Satyajit Khatua
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Received on Mon Oct 19 2020 - 01:30:02 PDT
