Hi,
You can use VMD to output pdb files for what you want. Then use leap to
generate prmtop and crd files.
Wei Chen
ÒýÓÃ gtg549i.mail.gatech.edu:
> Dear Amber user,
>
>
> I did a simulation annealing for a receptor-ligand complex. I need to
> calculate the interaction energy of this complex. To save computing time, i
> want to include only residues within 12 ?of the mass center of the receptor
> (excluding water molecules) for the calculation, Anyone knows how to get the
> residue numbers within 12 ?and prmtop files of the species
> (complex,receptor,
> ligand..)from the snapshots? Thanks a lot!
>
> Shuting Wei
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Received on Fri Nov 18 2005 - 00:53:00 PST
