Sorry, nevermind. I figured it out using the strip_mask keyword instead.
Best,
Jesper
On Oct 12, 2011 19:59 "Jesper Soerensen" <lists.jsx.dk> <lists.jsx.dk>
wrote:
> 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 - 12:30:03 PDT
