AMBER: PBCAL in mm-pbsa calculation

From: nlxc <nlxc2000.yahoo.com>
Date: Fri, 11 Jun 2004 10:26:21 -0700 (PDT)

Hi,
 
I am running mm-pbsa on a ligand-protein complex. Everything is fine except the PBCAL value(reaction field energy calculated by PB) for my ligand is always 0.00. Is that normal? Does anybody know what's the possible problem with my system. I ran MD simulation on complex for 500ps and used mm_pbsa.pl to extract 50 snapshots for complex, receptor and ligand without any water or countions.
 
Any suggestions are highly appreciated! Thanks in advance.
 
Nan
 

                
---------------------------------
Do you Yahoo!?
Friends. Fun. Try the all-new Yahoo! Messenger
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri Jun 11 2004 - 18:53:00 PDT
Custom Search