Hi all,
I have a simulation of a tetramer with a ligand bound in each monomer.
Now I want to perform a MMPBSA calculation on one monomer/ligand system
only.
In the sense of saving computational time there is no reason to include
the other 3 monomer/ligand complexes in the MMPBSA calculation.
Is this something where I can manually specify the masks and then use
the trajectory from the entire tetramer system? I will of course make
the complex.prmtop, receptor.prmtop, and ligand.prmtop using only the
monomer and one ligand.
Best regards,
Jesper
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Received on Wed Oct 12 2011 - 11:00:09 PDT
