On Sun, Mar 9, 2014 at 11:58 AM, Zahra Khatti <khatti_za.yahoo.com> wrote:
> how can I put them in tleap and the same box?
>
The first step is to create residue templates for the different residues.
For that step, you want to parametrize each molecule separately (so you
have a different mol2 for each molecule).
Then you can use commands in tleap to combine those molecules into a single
unit. You can also use a third-party program to pack a box with your
molecules (like packmol) and create a PDB file with those two residues.
Then you can use the libraries you created in the first step to create a
topology file.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Sun Mar 09 2014 - 09:30:03 PDT
