Dear amber and Luo,
First,
I have read your reply about the pb bomb when radiopt=1. I still not
clear how to set the radii prmtop for small molecules using a perl
script.
Second,
Now I use radiopt=0 for pbsa calculations. But my system has higher
negative charges. When calculating the MM energy with cut = 999.0,
the MM electronic energy will be positive. Even adding the PB item,
the PBTOT will be positive. How to deal this problem.
Thank you
suxin
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Jul 27 2005 - 20:53:01 PDT
