AMBER: mm_pbsa question

From: Matthew Davies <>
Date: Tue, 19 Jul 2005 11:07:51 +0100

I'm trying to calculate the affinity of a receptor for a nine residue
ligand using mm_pbsa. My question is can the calculation be broken down
to account for each individual residue's interaction with the system.
The mm_pbsa script does allow for the incorporation of multiple ligands
but it then combines them into a single structure. Is there anyway to
perform the calculation so that each ligand in the script is calculated
separately without having to generate separate topology files for each


Matt Davies

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Tue Jul 19 2005 - 11:53:00 PDT
Custom Search