Yes...in tleap we can combine many molecules together to make a complex.
Eg. Load protein as x variable..1st ligand as y and 2nd ligand as z. Later
combine x y z as another variable and save it as complex.top and complex.crd
Hope it helps you
On 12-Aug-2016 10:42 PM, "Abhilash J" <md.scfbio.gmail.com> wrote:
> Hi everyone!
>
> I need to prepare a homo dimer system with each monomer having a ligand
> and a metal ion in its active site.
> Both active sites are far from each other and don't affect each other
> directly.
> I think I will be able to prepare the one active site at a time using
> mcpb.py tutorial. (I have gone through the tutorial)
> How is it possible to prepare the complete complex (2 monomers with
> their respective ions and ligands) together?
> Is it possible to prepare the system one active site at a time and join
> them together to complete the system.
> Please advice.
>
>
>
> Regards
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Received on Fri Aug 12 2016 - 13:00:02 PDT
