AMBER: pbsa problem

From: Suxin Zheng <>
Date: Wed, 27 Jul 2005 12:47:29 -0700

Dear amber and Luo,
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
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
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Received on Wed Jul 27 2005 - 20:53:01 PDT
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