AMBER Archive (2005)

Subject: AMBER: Question about using MM_PBSA

From: gtg549i_at_mail.gatech.edu
Date: Thu Nov 17 2005 - 15:28:19 CST

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 Å of the mass center of the receptor
(excluding water molecules) for the calculation, Anyone knows how to get the
residue numbers within 12 Å and prmtop files of the species (complex,receptor,
ligand..)from the snapshots? Thanks a lot!

Shuting Wei
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