Hi
I have a simulation which was running for 10 ns. Now, I want to replace one
of water molecules with a hydrogen peroxidase. I'm wondering what the best
way is to kind of restart the simulation?
Do I need to prepare the topology file from the scratch, or I can make a
new topology file only for the peroxide and combine it with the original
one?
In the case I make the a new topology file for the new system, how can I
import the simulation box information into it?
Sincerely,
Morteza
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Received on Thu May 26 2016 - 15:30:03 PDT
